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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:52 UTC

Update Date

2022-03-07 02:51:59 UTC

HMDB ID

HMDB0015434

Secondary Accession Numbers

HMDB15434

Metabolite Identification

Common Name

Forasartan

Description

Forasartan, also known as SC 52458, belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond. Forasartan is a drug which is used for the treatment of hypertension. Forasartan is a strong basic compound (based on its pKa). Forasartan is a competitive and reversible ARB that competes with the angiotensin II binding site on AT1 and relaxes vascular smooth muscle, resulting in decreased blood pressure. Research demonstrates that forasartan is also significantly less potent than losartan. In humans, forasartan is involved in forasartan action pathway. Forasartan administration selectively inhibits L-type calcium channels in the plateau component of the smooth muscle cells, favoring relaxation of the smooth muscle. Forasartan also decreases heart rate by inhibiting the positive chronotropic effect of high frequency preganglionic stimuli. Forasartan is indicated for the treatment of hypertension and, similar to other ARBs, it protects the kidneys from kidney blood vessel damage caused by increased kidney blood pressure by blocking renin–angiotensin system activation. Smooth muscle contraction occurs due to increased calcium influx through the L-type calcium channels in smooth muscle cells during the plateau component, increasing the intracellular calcium and membrane potential which sustain depolarization and contraction. The dose administered ranges between 150 mg-200 mg daily.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

1342
  Mrv0541 02231215232D          

 31 34  0  0  0  0            999 V2000
    5.2679    0.7791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3747   -0.2130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5142    1.1146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4114   -0.4585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8873    1.2640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2223    1.2640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1423    2.0486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9673    2.0486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7948   -0.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1817   -0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6232   -1.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1417    0.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    1.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9621    0.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8061    1.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8386   -1.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6968    0.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9856    1.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670   -2.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4114    1.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6968   -0.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1259   -0.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1259    0.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8403   -0.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5548   -0.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8403   -1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2693   -0.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5548   -1.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5548    0.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2693   -1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  2  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 21  1  0  0  0  0
  4 23  2  0  0  0  0
  5  7  1  0  0  0  0
  5 30  2  0  0  0  0
  6  8  2  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 20 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 30  1  0  0  0  0
 27 29  1  0  0  0  0
 28 31  1  0  0  0  0
 29 31  2  0  0  0  0
M  END

HMDB0015434
     RDKit          3D
Forasartan
 59 62  0  0  0  0  0  0  0  0999 V2000
    6.3036   -1.8610   -2.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0362   -2.0334   -1.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4766   -2.0632    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2611   -2.2329    1.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3369   -1.0843    0.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2606    0.1025    1.3946 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2288    0.8240    0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9240    2.1920    1.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7730    3.2785    0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6352    3.5206   -0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2757    4.0073   -1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    0.0488   -0.0987 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6017    0.3199   -0.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7052   -0.1128   -0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1868   -1.4008   -0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4306   -1.7302   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2339   -0.7960    0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5381   -1.1837    1.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6675   -2.0306    2.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8816   -2.4059    2.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0563   -1.9331    2.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9492   -1.0888    1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7140   -0.7171    0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6398    0.1814   -0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6003    0.6569   -1.2371 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0335    1.4368   -2.2128 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3571    1.4821   -2.1974 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7297    0.7125   -1.1898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7421    0.4515    0.6961 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5149    0.8056    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3761   -1.1004   -0.1163 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8144   -0.9111   -1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9968   -2.6946   -1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9802   -1.7847   -3.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3881   -1.1785   -1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6146   -3.0149   -1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2030   -2.8620    0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9083   -1.0667    0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7197   -3.1856    0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5973   -2.2180    2.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661    2.4759    1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0151    2.1437    2.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4753    4.2154    1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8413    3.0732    1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8211    2.5525   -1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4471    4.1974   -1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5202    3.6101   -0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3102    5.1203   -1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698    3.6093   -2.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7293   -0.2686   -1.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6048    1.3691   -1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5395   -2.1130   -1.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7884   -2.7624   -0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7623   -2.4077    2.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9619   -3.0792    3.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0336   -2.2238    2.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8477   -0.7145    0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9785    2.0219   -2.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2297    1.8503    0.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 17 29  1  0
 29 30  2  0
 12 31  1  0
 31  5  2  0
 30 14  1  0
 23 18  1  0
 28 24  2  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 11 49  1  0
 13 50  1  0
 13 51  1  0
 15 52  1  0
 16 53  1  0
 19 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  0
 27 58  1  0
 30 59  1  0
M  END

1342
  Mrv0541 02231215232D          

 31 34  0  0  0  0            999 V2000
    5.2679    0.7791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3747   -0.2130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5142    1.1146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4114   -0.4585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8873    1.2640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2223    1.2640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1423    2.0486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9673    2.0486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7948   -0.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1817   -0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6232   -1.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1417    0.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    1.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9621    0.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8061    1.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8386   -1.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6968    0.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9856    1.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670   -2.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4114    1.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6968   -0.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1259   -0.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1259    0.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8403   -0.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5548   -0.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8403   -1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2693   -0.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5548   -1.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5548    0.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2693   -1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  2  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 21  1  0  0  0  0
  4 23  2  0  0  0  0
  5  7  1  0  0  0  0
  5 30  2  0  0  0  0
  6  8  2  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 20 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 30  1  0  0  0  0
 27 29  1  0  0  0  0
 28 31  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015434

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC1=NN(CC2=CN=C(C=C2)C2=CC=CC=C2C2=NNN=N2)C(CCCC)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C23H28N8/c1-3-5-11-21-25-22(12-6-4-2)31(28-21)16-17-13-14-20(24-15-17)18-9-7-8-10-19(18)23-26-29-30-27-23/h7-10,13-15H,3-6,11-12,16H2,1-2H3,(H,26,27,29,30)

> <INCHI_KEY>
YONOBYIBNBCDSJ-UHFFFAOYSA-N

> <FORMULA>
C23H28N8

> <MOLECULAR_WEIGHT>
416.522

> <EXACT_MASS>
416.243692936

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
46.788768219390505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(dibutyl-1H-1,2,4-triazol-1-yl)methyl]-2-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]pyridine

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
5.892560189333333

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.348958508825552

> <JCHEM_PKA_STRONGEST_BASIC>
3.9881568793415685

> <JCHEM_POLAR_SURFACE_AREA>
98.05999999999999

> <JCHEM_REFRACTIVITY>
145.4405

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
forasartan

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015434
     RDKit          3D
Forasartan
 59 62  0  0  0  0  0  0  0  0999 V2000
    6.3036   -1.8610   -2.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0362   -2.0334   -1.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4766   -2.0632    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2611   -2.2329    1.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3369   -1.0843    0.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2606    0.1025    1.3946 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2288    0.8240    0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9240    2.1920    1.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7730    3.2785    0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6352    3.5206   -0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2757    4.0073   -1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    0.0488   -0.0987 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6017    0.3199   -0.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7052   -0.1128   -0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1868   -1.4008   -0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4306   -1.7302   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2339   -0.7960    0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5381   -1.1837    1.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6675   -2.0306    2.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8816   -2.4059    2.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0563   -1.9331    2.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9492   -1.0888    1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7140   -0.7171    0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6398    0.1814   -0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6003    0.6569   -1.2371 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0335    1.4368   -2.2128 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3571    1.4821   -2.1974 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7297    0.7125   -1.1898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7421    0.4515    0.6961 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5149    0.8056    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3761   -1.1004   -0.1163 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8144   -0.9111   -1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9968   -2.6946   -1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9802   -1.7847   -3.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3881   -1.1785   -1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6146   -3.0149   -1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2030   -2.8620    0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9083   -1.0667    0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7197   -3.1856    0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5973   -2.2180    2.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661    2.4759    1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0151    2.1437    2.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4753    4.2154    1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8413    3.0732    1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8211    2.5525   -1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4471    4.1974   -1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5202    3.6101   -0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3102    5.1203   -1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698    3.6093   -2.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7293   -0.2686   -1.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6048    1.3691   -1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5395   -2.1130   -1.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7884   -2.7624   -0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7623   -2.4077    2.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9619   -3.0792    3.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0336   -2.2238    2.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8477   -0.7145    0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9785    2.0219   -2.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2297    1.8503    0.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 17 29  1  0
 29 30  2  0
 12 31  1  0
 31  5  2  0
 30 14  1  0
 23 18  1  0
 28 24  2  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 11 49  1  0
 13 50  1  0
 13 51  1  0
 15 52  1  0
 16 53  1  0
 19 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  0
 27 58  1  0
 30 59  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1342                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0       9.833   1.454   0.000  0.00  0.00           N+0
HETATM    2  N   UNK     0       8.166  -0.398   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0       8.427   2.081   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0      13.835  -0.856   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      16.590   2.359   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0      19.082   2.359   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      17.066   3.824   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      18.606   3.824   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      10.817  -1.108   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.673  -0.077   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.497  -2.614   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.865   1.097   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.167   2.224   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.396   0.936   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.238   2.504   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.032  -3.090   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.501   1.454   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.706   2.665   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.712  -4.596   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.835   2.224   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.501  -0.086   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.080   4.072   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.168  -0.086   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.168   1.454   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.502  -0.856   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.836  -0.086   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.502  -2.396   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      19.169  -0.856   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.836  -3.166   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.836   1.454   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      19.169  -2.396   0.000  0.00  0.00           C+0
CONECT    1    3   10   13                                                  
CONECT    2   10   14                                                       
CONECT    3    1   14                                                       
CONECT    4   21   23                                                       
CONECT    5    7   30                                                       
CONECT    6    8   30                                                       
CONECT    7    5    8                                                       
CONECT    8    6    7                                                       
CONECT    9   10   11                                                       
CONECT   10    1    2    9                                                  
CONECT   11    9   16                                                       
CONECT   12   14   15                                                       
CONECT   13    1   17                                                       
CONECT   14    2    3   12                                                  
CONECT   15   12   18                                                       
CONECT   16   11   19                                                       
CONECT   17   13   20   21                                                  
CONECT   18   15   22                                                       
CONECT   19   16                                                            
CONECT   20   17   24                                                       
CONECT   21    4   17                                                       
CONECT   22   18                                                            
CONECT   23    4   24   25                                                  
CONECT   24   20   23                                                       
CONECT   25   23   26   27                                                  
CONECT   26   25   28   30                                                  
CONECT   27   25   29                                                       
CONECT   28   26   31                                                       
CONECT   29   27   31                                                       
CONECT   30    5    6   26                                                  
CONECT   31   28   29                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0015434
HETATM    1  C1  UNL     1       6.304  -1.861  -2.159  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.036  -2.033  -1.319  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.477  -2.063   0.134  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.261  -2.233   1.027  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.337  -1.084   0.800  1.00  0.00           C  
HETATM    6  N1  UNL     1       3.261   0.103   1.395  1.00  0.00           N  
HETATM    7  C6  UNL     1       2.229   0.824   0.825  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.924   2.192   1.352  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.773   3.279   0.804  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.635   3.521  -0.665  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.276   4.007  -1.094  1.00  0.00           C  
HETATM   12  N2  UNL     1       1.710   0.049  -0.099  1.00  0.00           N  
HETATM   13  C11 UNL     1       0.602   0.320  -0.937  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.705  -0.113  -0.416  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.187  -1.401  -0.519  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.431  -1.730  -0.013  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.234  -0.796   0.609  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.538  -1.184   1.139  1.00  0.00           C  
HETATM   19  C17 UNL     1      -4.667  -2.031   2.223  1.00  0.00           C  
HETATM   20  C18 UNL     1      -5.882  -2.406   2.747  1.00  0.00           C  
HETATM   21  C19 UNL     1      -7.056  -1.933   2.190  1.00  0.00           C  
HETATM   22  C20 UNL     1      -6.949  -1.089   1.109  1.00  0.00           C  
HETATM   23  C21 UNL     1      -5.714  -0.717   0.588  1.00  0.00           C  
HETATM   24  C22 UNL     1      -5.640   0.181  -0.569  1.00  0.00           C  
HETATM   25  N3  UNL     1      -4.600   0.657  -1.237  1.00  0.00           N  
HETATM   26  N4  UNL     1      -5.034   1.437  -2.213  1.00  0.00           N  
HETATM   27  N5  UNL     1      -6.357   1.482  -2.197  1.00  0.00           N  
HETATM   28  N6  UNL     1      -6.730   0.712  -1.190  1.00  0.00           N  
HETATM   29  N7  UNL     1      -2.742   0.452   0.696  1.00  0.00           N  
HETATM   30  C23 UNL     1      -1.515   0.806   0.204  1.00  0.00           C  
HETATM   31  N8  UNL     1       2.376  -1.100  -0.116  1.00  0.00           N  
HETATM   32  H1  UNL     1       6.814  -0.911  -1.920  1.00  0.00           H  
HETATM   33  H2  UNL     1       6.997  -2.695  -1.981  1.00  0.00           H  
HETATM   34  H3  UNL     1       5.980  -1.785  -3.224  1.00  0.00           H  
HETATM   35  H4  UNL     1       4.388  -1.178  -1.539  1.00  0.00           H  
HETATM   36  H5  UNL     1       4.615  -3.015  -1.588  1.00  0.00           H  
HETATM   37  H6  UNL     1       6.203  -2.862   0.286  1.00  0.00           H  
HETATM   38  H7  UNL     1       5.908  -1.067   0.376  1.00  0.00           H  
HETATM   39  H8  UNL     1       3.720  -3.186   0.808  1.00  0.00           H  
HETATM   40  H9  UNL     1       4.597  -2.218   2.086  1.00  0.00           H  
HETATM   41  H10 UNL     1       0.866   2.476   1.202  1.00  0.00           H  
HETATM   42  H11 UNL     1       2.015   2.144   2.486  1.00  0.00           H  
HETATM   43  H12 UNL     1       2.475   4.215   1.379  1.00  0.00           H  
HETATM   44  H13 UNL     1       3.841   3.073   1.082  1.00  0.00           H  
HETATM   45  H14 UNL     1       2.821   2.553  -1.225  1.00  0.00           H  
HETATM   46  H15 UNL     1       3.447   4.197  -1.028  1.00  0.00           H  
HETATM   47  H16 UNL     1       0.520   3.610  -0.420  1.00  0.00           H  
HETATM   48  H17 UNL     1       1.310   5.120  -1.093  1.00  0.00           H  
HETATM   49  H18 UNL     1       1.070   3.609  -2.101  1.00  0.00           H  
HETATM   50  H19 UNL     1       0.729  -0.269  -1.905  1.00  0.00           H  
HETATM   51  H20 UNL     1       0.605   1.369  -1.252  1.00  0.00           H  
HETATM   52  H21 UNL     1      -0.539  -2.113  -1.009  1.00  0.00           H  
HETATM   53  H22 UNL     1      -2.788  -2.762  -0.109  1.00  0.00           H  
HETATM   54  H23 UNL     1      -3.762  -2.408   2.669  1.00  0.00           H  
HETATM   55  H24 UNL     1      -5.962  -3.079   3.608  1.00  0.00           H  
HETATM   56  H25 UNL     1      -8.034  -2.224   2.597  1.00  0.00           H  
HETATM   57  H26 UNL     1      -7.848  -0.714   0.666  1.00  0.00           H  
HETATM   58  H27 UNL     1      -6.978   2.022  -2.855  1.00  0.00           H  
HETATM   59  H28 UNL     1      -1.230   1.850   0.330  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   35   36
CONECT    3    4   37   38
CONECT    4    5   39   40
CONECT    5    6   31   31
CONECT    6    7    7
CONECT    7    8   12
CONECT    8    9   41   42
CONECT    9   10   43   44
CONECT   10   11   45   46
CONECT   11   47   48   49
CONECT   12   13   31
CONECT   13   14   50   51
CONECT   14   15   15   30
CONECT   15   16   52
CONECT   16   17   17   53
CONECT   17   18   29
CONECT   18   19   19   23
CONECT   19   20   54
CONECT   20   21   21   55
CONECT   21   22   56
CONECT   22   23   23   57
CONECT   23   24
CONECT   24   25   28   28
CONECT   25   26   26
CONECT   26   27
CONECT   27   28   58
CONECT   29   30   30
CONECT   30   59
END

HMDB0015434
     RDKit          3D
Forasartan
 59 62  0  0  0  0  0  0  0  0999 V2000
    6.3036   -1.8610   -2.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0362   -2.0334   -1.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4766   -2.0632    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2611   -2.2329    1.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3369   -1.0843    0.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2606    0.1025    1.3946 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2288    0.8240    0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9240    2.1920    1.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7730    3.2785    0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6352    3.5206   -0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2757    4.0073   -1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    0.0488   -0.0987 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6017    0.3199   -0.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7052   -0.1128   -0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1868   -1.4008   -0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4306   -1.7302   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2339   -0.7960    0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5381   -1.1837    1.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6675   -2.0306    2.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8816   -2.4059    2.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0563   -1.9331    2.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9492   -1.0888    1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7140   -0.7171    0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6398    0.1814   -0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6003    0.6569   -1.2371 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0335    1.4368   -2.2128 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3571    1.4821   -2.1974 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7297    0.7125   -1.1898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7421    0.4515    0.6961 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5149    0.8056    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3761   -1.1004   -0.1163 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8144   -0.9111   -1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9968   -2.6946   -1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9802   -1.7847   -3.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3881   -1.1785   -1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6146   -3.0149   -1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2030   -2.8620    0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9083   -1.0667    0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7197   -3.1856    0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5973   -2.2180    2.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661    2.4759    1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0151    2.1437    2.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4753    4.2154    1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8413    3.0732    1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8211    2.5525   -1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4471    4.1974   -1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5202    3.6101   -0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3102    5.1203   -1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698    3.6093   -2.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7293   -0.2686   -1.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6048    1.3691   -1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5395   -2.1130   -1.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7884   -2.7624   -0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7623   -2.4077    2.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9619   -3.0792    3.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0336   -2.2238    2.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8477   -0.7145    0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9785    2.0219   -2.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2297    1.8503    0.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 17 29  1  0
 29 30  2  0
 12 31  1  0
 31  5  2  0
 30 14  1  0
 23 18  1  0
 28 24  2  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 11 49  1  0
 13 50  1  0
 13 51  1  0
 15 52  1  0
 16 53  1  0
 19 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  0
 27 58  1  0
 30 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Forasartanum	ChEBI
SC 52458	ChEBI
SC-52458	ChEBI
5-((3,5-Dibutyl-1H-1,2,4-triazol-1-yl)methyl)-2-(2-(1H-tetrazol-5-ylphenyl))pyridine	HMDB
Fora-sartan	HMDB

Chemical Formula

C₂₃H₂₈N₈

Average Molecular Weight

416.522

Monoisotopic Molecular Weight

416.243692936

IUPAC Name

5-[(dibutyl-1H-1,2,4-triazol-1-yl)methyl]-2-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]pyridine

Traditional Name

forasartan

CAS Registry Number

145216-43-9

SMILES

CCCCC1=NN(CC2=CN=C(C=C2)C2=CC=CC=C2C2=NNN=N2)C(CCCC)=N1

InChI Identifier

InChI=1S/C23H28N8/c1-3-5-11-21-25-22(12-6-4-2)31(28-21)16-17-13-14-20(24-15-17)18-9-7-8-10-19(18)23-26-29-30-27-23/h7-10,13-15H,3-6,11-12,16H2,1-2H3,(H,26,27,29,30)

InChI Key

YONOBYIBNBCDSJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Phenylpyridines

Direct Parent

Phenylpyridines

Alternative Parents

Substituents

2-phenylpyridine
Phenyltetrazole
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
1,2,4-triazole
Tetrazole
Azole
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0067 g/L	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0067 g/L	ALOGPS
logP	4.51	ALOGPS
logP	5.89	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	7.35	ChemAxon
pKa (Strongest Basic)	3.99	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	98.06 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	145.44 m³·mol⁻¹	ChemAxon
Polarizability	46.79 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	197.988	31661259
DarkChem	[M-H]-	201.114	31661259
DeepCCS	[M+H]+	198.603	30932474
DeepCCS	[M-H]-	196.245	30932474
DeepCCS	[M-2H]-	230.421	30932474
DeepCCS	[M+Na]+	205.65	30932474
AllCCS	[M+H]+	204.5	32859911
AllCCS	[M+H-H2O]+	202.2	32859911
AllCCS	[M+NH4]+	206.7	32859911
AllCCS	[M+Na]+	207.3	32859911
AllCCS	[M-H]-	199.8	32859911
AllCCS	[M+Na-2H]-	200.5	32859911
AllCCS	[M+HCOO]-	201.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.29 minutes	32390414
Predicted by Siyang on May 30, 2022	14.2771 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.16 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	44.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2293.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	251.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	206.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	181.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	221.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	608.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	549.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	84.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1249.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	460.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1689.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	354.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	360.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	229.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	174.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	12.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Forasartan	CCCCC1=NN(CC2=CN=C(C=C2)C2=CC=CC=C2C2=NNN=N2)C(CCCC)=N1	4332.1	Standard polar	33892256
Forasartan	CCCCC1=NN(CC2=CN=C(C=C2)C2=CC=CC=C2C2=NNN=N2)C(CCCC)=N1	3683.9	Standard non polar	33892256
Forasartan	CCCCC1=NN(CC2=CN=C(C=C2)C2=CC=CC=C2C2=NNN=N2)C(CCCC)=N1	3742.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Forasartan,1TMS,isomer #1	CCCCC1=NN(CC2=CC=C(C3=CC=CC=C3C3=NN([Si](C)(C)C)N=N3)N=C2)C(CCCC)=N1	3901.5	Semi standard non polar	33892256
Forasartan,1TMS,isomer #1	CCCCC1=NN(CC2=CC=C(C3=CC=CC=C3C3=NN([Si](C)(C)C)N=N3)N=C2)C(CCCC)=N1	3822.3	Standard non polar	33892256
Forasartan,1TMS,isomer #1	CCCCC1=NN(CC2=CC=C(C3=CC=CC=C3C3=NN([Si](C)(C)C)N=N3)N=C2)C(CCCC)=N1	4962.5	Standard polar	33892256
Forasartan,1TBDMS,isomer #1	CCCCC1=NN(CC2=CC=C(C3=CC=CC=C3C3=NN([Si](C)(C)C(C)(C)C)N=N3)N=C2)C(CCCC)=N1	4003.4	Semi standard non polar	33892256
Forasartan,1TBDMS,isomer #1	CCCCC1=NN(CC2=CC=C(C3=CC=CC=C3C3=NN([Si](C)(C)C(C)(C)C)N=N3)N=C2)C(CCCC)=N1	4025.6	Standard non polar	33892256
Forasartan,1TBDMS,isomer #1	CCCCC1=NN(CC2=CC=C(C3=CC=CC=C3C3=NN([Si](C)(C)C(C)(C)C)N=N3)N=C2)C(CCCC)=N1	4893.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Forasartan GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dr-2119100000-e04b6124d350613840ca	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forasartan GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Forasartan 10V, Positive-QTOF	splash10-014i-0011900000-82f2b8054d8a70abdd4b	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Forasartan 20V, Positive-QTOF	splash10-00kr-0239300000-c761990a428a03b7d031	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Forasartan 40V, Positive-QTOF	splash10-0a4r-3492000000-1caaf1e75870b4c29d8a	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Forasartan 10V, Negative-QTOF	splash10-00lr-0900500000-3aed9e02ff522163c56e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Forasartan 20V, Negative-QTOF	splash10-00lr-0932400000-34fac54d64efb89db092	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Forasartan 40V, Negative-QTOF	splash10-001i-9610000000-e6e63055f5e11a58ec4a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Forasartan 10V, Positive-QTOF	splash10-014i-0000900000-e582bd677f5dc3d1574c	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Forasartan 20V, Positive-QTOF	splash10-014i-0014900000-15e9aca84c5d255c5adf	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Forasartan 40V, Positive-QTOF	splash10-052r-2493000000-2306fba8af7044bc7838	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Forasartan 10V, Negative-QTOF	splash10-014i-0000900000-d5987697aba0ae95495c	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Forasartan 20V, Negative-QTOF	splash10-014i-0029800000-6bb80664ce7eeee384d3	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Forasartan 40V, Negative-QTOF	splash10-00xr-2964000000-2e9a6c661f210ddd8343	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Forasartan Action Pathway		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01342	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01342	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01342

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

117146

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Forasartan

METLIN ID

Not Available

PubChem Compound

132706

PDB ID

Not Available

ChEBI ID

141552

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. Type-1 angiotensin II receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: Receptor for angiotensin II. Mediates its action by association with G proteins that activate a phosphatidylinositol- calcium second messenger system
Gene Name:: AGTR1
Uniprot ID:: P30556
Molecular weight:: 41060.5

References

Tokunaga R, Kushiku K, Yamada K, Yamada H, Furukawa T: Possible involvement of calcium-calmodulin pathways in the positive chronotropic response to angiotensin II on the canine cardiac sympathetic ganglia. Jpn J Pharmacol. 2001 Aug;86(4):381-9. [PubMed:11569611 ]
Usune S, Furukawa T: Effects of SC-52458, a new nonpeptide angiotensin II receptor antagonist, on increase in cytoplasmic Ca2+ concentrations and contraction induced by angiotensin II and K(+)-depolarization in guinea-pig taenia coli. Gen Pharmacol. 1996 Oct;27(7):1179-85. [PubMed:8981065 ]
Hagmann M, Nussberger J, Naudin RB, Burns TS, Karim A, Waeber B, Brunner HR: SC-52458, an orally active angiotensin II-receptor antagonist: inhibition of blood pressure response to angiotensin II challenges and pharmacokinetics in normal volunteers. J Cardiovasc Pharmacol. 1997 Apr;29(4):444-50. [PubMed:9156352 ]
Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]

Showing metabocard for Forasartan (HMDB0015434)

MOL for HMDB0015434 (Forasartan)

3D MOL for HMDB0015434 (Forasartan)

3D SDF for HMDB0015434 (Forasartan)

3D-SDF for HMDB0015434 (Forasartan)

PDB for HMDB0015434 (Forasartan)

3D PDB for HMDB0015434 (Forasartan)

SMILES for HMDB0015434 (Forasartan)

INCHI for HMDB0015434 (Forasartan)

Structure for HMDB0015434 (Forasartan)

3D Structure for HMDB0015434 (Forasartan)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References