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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-11-21 17:43:26 UTC

Update Date

2022-03-07 03:18:14 UTC

HMDB ID

HMDB0240244

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Temelastine

Description

Temelastine, also known as SK and F 93944, belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. In humans, temelastine is involved in the temelastine h1-antihistamine action pathway. Temelastine is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on Temelastine.

Structure

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

      
  Mrv1652311211718432D          

 28 30  0  0  0  0            999 V2000
   -3.6612    1.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3757    1.1715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3757    0.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6612   -0.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9466    0.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9466    1.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0903   -0.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2320    1.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8030    1.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5175    1.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5175    0.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8030   -0.0661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884    0.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884    1.1715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2321   -0.0660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6259   -0.0661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3405    0.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0550   -0.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7696    0.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4842   -0.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1988    0.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9133   -0.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6279    0.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6280    1.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9134    1.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1988    1.1714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3426    1.5839    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.9133   -0.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  8 10  1  0  0  0  0
 11 15  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 21 22  2  0  0  0  0
 24 27  1  0  0  0  0
 22 28  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 12 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
M  END

HMDB0240244
     RDKit          3D
Temelastine
 52 54  0  0  0  0  0  0  0  0999 V2000
   -8.6743   -1.5428   -0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4608   -0.6718   -0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6238   -0.4069   -1.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5209    0.3985   -1.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2434    0.9530   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0570    1.8079    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8076    1.0445    0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8843    0.8278   -0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545    0.1378   -0.4619 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486   -0.3779    0.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7549   -1.1099    0.9669 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7394   -1.3673   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467   -0.0885   -0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0178    0.7435    0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1483    0.0353    1.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2381   -0.3874    0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3563   -1.6829   -0.0504 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3367   -2.1443   -0.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2628   -1.2634   -1.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6211   -1.9556   -2.5276 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.1621    0.0586   -1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1400    0.5048   -0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0351    1.9381    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3365   -0.1716    1.7314 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4941    0.5174    1.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2950    0.6867    2.5144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1104    0.6629    0.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1845   -0.1340    0.6931 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3797   -1.0759   -1.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0923   -1.8024    0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3598   -2.5208   -1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8363   -0.8351   -2.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8290    0.6324   -2.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2905    2.5138    0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9181    2.4833   -0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1318    1.2441   -1.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9187   -1.4830    1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5801   -1.9563    0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3322   -1.9327   -0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0888   -0.3338   -1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114    0.5170   -0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3297    1.6866   -0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2920    1.0480    1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7096   -0.8670    1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5377    0.6728    1.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3562   -3.2022   -1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8661    0.7532   -1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4871    2.4226   -0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0681    2.3688    0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5299    2.1333    1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1183   -0.5632    2.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9153    1.0839    1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 10 24  1  0
 24 25  1  0
 25 26  2  0
  5 27  1  0
 27 28  2  0
 28  2  1  0
 25  7  1  0
 22 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  6 34  1  0
  6 35  1  0
  8 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 18 46  1  0
 21 47  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 27 52  1  0
M  END

      
  Mrv1652311211718432D          

 28 30  0  0  0  0            999 V2000
   -3.6612    1.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3757    1.1715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3757    0.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6612   -0.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9466    0.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9466    1.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0903   -0.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2320    1.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8030    1.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5175    1.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5175    0.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8030   -0.0661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884    0.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884    1.1715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2321   -0.0660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6259   -0.0661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3405    0.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0550   -0.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7696    0.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4842   -0.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1988    0.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9133   -0.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6279    0.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6280    1.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9134    1.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1988    1.1714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3426    1.5839    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.9133   -0.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  8 10  1  0  0  0  0
 11 15  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 21 22  2  0  0  0  0
 24 27  1  0  0  0  0
 22 28  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 12 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240244

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=C(CC2=CN=C(NCCCCC3=C(C)C=C(Br)C=N3)NC2=O)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24BrN5O/c1-14-9-18(22)13-25-19(14)5-3-4-8-23-21-26-12-17(20(28)27-21)10-16-7-6-15(2)24-11-16/h6-7,9,11-13H,3-5,8,10H2,1-2H3,(H2,23,26,27,28)

> <INCHI_KEY>
OGEAASSLWZDQBM-UHFFFAOYSA-N

> <FORMULA>
C21H24BrN5O

> <MOLECULAR_WEIGHT>
442.361

> <EXACT_MASS>
441.116423

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
44.457061074637984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[4-(5-bromo-3-methylpyridin-2-yl)butyl]amino}-5-[(6-methylpyridin-3-yl)methyl]-3,4-dihydropyrimidin-4-one

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
3.2204566496666676

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.060719825776006

> <JCHEM_PKA_STRONGEST_BASIC>
5.614111404799806

> <JCHEM_POLAR_SURFACE_AREA>
79.27

> <JCHEM_REFRACTIVITY>
113.06369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
temelastine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240244
     RDKit          3D
Temelastine
 52 54  0  0  0  0  0  0  0  0999 V2000
   -8.6743   -1.5428   -0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4608   -0.6718   -0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6238   -0.4069   -1.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5209    0.3985   -1.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2434    0.9530   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0570    1.8079    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8076    1.0445    0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8843    0.8278   -0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545    0.1378   -0.4619 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486   -0.3779    0.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7549   -1.1099    0.9669 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7394   -1.3673   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467   -0.0885   -0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0178    0.7435    0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1483    0.0353    1.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2381   -0.3874    0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3563   -1.6829   -0.0504 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3367   -2.1443   -0.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2628   -1.2634   -1.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6211   -1.9556   -2.5276 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.1621    0.0586   -1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1400    0.5048   -0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0351    1.9381    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3365   -0.1716    1.7314 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4941    0.5174    1.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2950    0.6867    2.5144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1104    0.6629    0.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1845   -0.1340    0.6931 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3797   -1.0759   -1.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0923   -1.8024    0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3598   -2.5208   -1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8363   -0.8351   -2.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8290    0.6324   -2.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2905    2.5138    0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9181    2.4833   -0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1318    1.2441   -1.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9187   -1.4830    1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5801   -1.9563    0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3322   -1.9327   -0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0888   -0.3338   -1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114    0.5170   -0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3297    1.6866   -0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2920    1.0480    1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7096   -0.8670    1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5377    0.6728    1.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3562   -3.2022   -1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8661    0.7532   -1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4871    2.4226   -0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0681    2.3688    0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5299    2.1333    1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1183   -0.5632    2.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9153    1.0839    1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 10 24  1  0
 24 25  1  0
 25 26  2  0
  5 27  1  0
 27 28  2  0
 28  2  1  0
 25  7  1  0
 22 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  6 34  1  0
  6 35  1  0
  8 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 18 46  1  0
 21 47  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 27 52  1  0
M  END

HEADER    PROTEIN                                 21-NOV-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-NOV-17         0                                  
HETATM    1  C   UNK     0      -6.834   2.957   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -8.168   2.187   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -8.168   0.646   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.834  -0.123   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.500   0.646   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.500   2.187   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.502  -0.123   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.166   2.957   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.499   2.957   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.833   2.187   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.833   0.646   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -1.499  -0.123   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -0.165   0.646   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -0.165   2.187   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      -4.167  -0.123   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       1.168  -0.123   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       2.502   0.646   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.836  -0.123   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.170   0.646   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.504  -0.123   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.838   0.646   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.171  -0.123   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.505   0.647   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.506   2.187   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.172   2.957   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       7.838   2.187   0.000  0.00  0.00           N+0
HETATM   27 Br   UNK     0      11.840   2.957   0.000  0.00  0.00          Br+0
HETATM   28  C   UNK     0       9.171  -1.664   0.000  0.00  0.00           C+0
CONECT    1    6    2                                                       
CONECT    2    1    3                                                       
CONECT    3    4    7    2                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    8                                                  
CONECT    7    3                                                            
CONECT    8    6   10                                                       
CONECT    9   10   14                                                       
CONECT   10    9   11    8                                                  
CONECT   11   10   15   12                                                  
CONECT   12   13   11                                                       
CONECT   13   16   12   14                                                  
CONECT   14   13    9                                                       
CONECT   15   11                                                            
CONECT   16   13   17                                                       
CONECT   17   18   16                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   23   21   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   24                                                            
CONECT   28   22                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0240244
HETATM    1  C1  UNL     1      -8.674  -1.543  -0.649  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.461  -0.672  -0.505  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.624  -0.407  -1.553  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.521   0.398  -1.369  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.243   0.953  -0.114  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.057   1.808   0.040  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.808   1.045   0.332  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.884   0.828  -0.688  1.00  0.00           C  
HETATM    9  N1  UNL     1      -0.755   0.138  -0.462  1.00  0.00           N  
HETATM   10  C9  UNL     1      -0.449  -0.378   0.742  1.00  0.00           C  
HETATM   11  N2  UNL     1       0.755  -1.110   0.967  1.00  0.00           N  
HETATM   12  C10 UNL     1       1.739  -1.367  -0.031  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.347  -0.088  -0.582  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.018   0.744   0.475  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.148   0.035   1.176  1.00  0.00           C  
HETATM   16  C14 UNL     1       5.238  -0.387   0.280  1.00  0.00           C  
HETATM   17  N3  UNL     1       5.356  -1.683  -0.050  1.00  0.00           N  
HETATM   18  C15 UNL     1       6.337  -2.144  -0.866  1.00  0.00           C  
HETATM   19  C16 UNL     1       7.263  -1.263  -1.390  1.00  0.00           C  
HETATM   20 BR1  UNL     1       8.621  -1.956  -2.528  1.00  0.00          BR  
HETATM   21  C17 UNL     1       7.162   0.059  -1.067  1.00  0.00           C  
HETATM   22  C18 UNL     1       6.140   0.505  -0.223  1.00  0.00           C  
HETATM   23  C19 UNL     1       6.035   1.938   0.116  1.00  0.00           C  
HETATM   24  N4  UNL     1      -1.336  -0.172   1.731  1.00  0.00           N  
HETATM   25  C20 UNL     1      -2.494   0.517   1.561  1.00  0.00           C  
HETATM   26  O1  UNL     1      -3.295   0.687   2.514  1.00  0.00           O  
HETATM   27  C21 UNL     1      -6.110   0.663   0.915  1.00  0.00           C  
HETATM   28  N5  UNL     1      -7.184  -0.134   0.693  1.00  0.00           N  
HETATM   29  H1  UNL     1      -9.380  -1.076  -1.336  1.00  0.00           H  
HETATM   30  H2  UNL     1      -9.092  -1.802   0.336  1.00  0.00           H  
HETATM   31  H3  UNL     1      -8.360  -2.521  -1.117  1.00  0.00           H  
HETATM   32  H4  UNL     1      -6.836  -0.835  -2.524  1.00  0.00           H  
HETATM   33  H5  UNL     1      -4.829   0.632  -2.184  1.00  0.00           H  
HETATM   34  H6  UNL     1      -4.291   2.514   0.892  1.00  0.00           H  
HETATM   35  H7  UNL     1      -3.918   2.483  -0.834  1.00  0.00           H  
HETATM   36  H8  UNL     1      -2.132   1.244  -1.660  1.00  0.00           H  
HETATM   37  H9  UNL     1       0.919  -1.483   1.946  1.00  0.00           H  
HETATM   38  H10 UNL     1       2.580  -1.956   0.381  1.00  0.00           H  
HETATM   39  H11 UNL     1       1.332  -1.933  -0.901  1.00  0.00           H  
HETATM   40  H12 UNL     1       3.089  -0.334  -1.371  1.00  0.00           H  
HETATM   41  H13 UNL     1       1.511   0.517  -0.984  1.00  0.00           H  
HETATM   42  H14 UNL     1       3.330   1.687  -0.017  1.00  0.00           H  
HETATM   43  H15 UNL     1       2.292   1.048   1.260  1.00  0.00           H  
HETATM   44  H16 UNL     1       3.710  -0.867   1.664  1.00  0.00           H  
HETATM   45  H17 UNL     1       4.538   0.673   1.995  1.00  0.00           H  
HETATM   46  H18 UNL     1       6.356  -3.202  -1.078  1.00  0.00           H  
HETATM   47  H19 UNL     1       7.866   0.753  -1.460  1.00  0.00           H  
HETATM   48  H20 UNL     1       5.487   2.423  -0.738  1.00  0.00           H  
HETATM   49  H21 UNL     1       7.068   2.369   0.143  1.00  0.00           H  
HETATM   50  H22 UNL     1       5.530   2.133   1.077  1.00  0.00           H  
HETATM   51  H23 UNL     1      -1.118  -0.563   2.674  1.00  0.00           H  
HETATM   52  H24 UNL     1      -5.915   1.084   1.887  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    3   28
CONECT    3    4   32
CONECT    4    5    5   33
CONECT    5    6   27
CONECT    6    7   34   35
CONECT    7    8    8   25
CONECT    8    9   36
CONECT    9   10   10
CONECT   10   11   24
CONECT   11   12   37
CONECT   12   13   38   39
CONECT   13   14   40   41
CONECT   14   15   42   43
CONECT   15   16   44   45
CONECT   16   17   17   22
CONECT   17   18
CONECT   18   19   19   46
CONECT   19   20   21
CONECT   21   22   22   47
CONECT   22   23
CONECT   23   48   49   50
CONECT   24   25   51
CONECT   25   26   26
CONECT   27   28   28   52
END

HMDB0240244
     RDKit          3D
Temelastine
 52 54  0  0  0  0  0  0  0  0999 V2000
   -8.6743   -1.5428   -0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4608   -0.6718   -0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6238   -0.4069   -1.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5209    0.3985   -1.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2434    0.9530   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0570    1.8079    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8076    1.0445    0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8843    0.8278   -0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545    0.1378   -0.4619 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486   -0.3779    0.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7549   -1.1099    0.9669 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7394   -1.3673   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467   -0.0885   -0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0178    0.7435    0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1483    0.0353    1.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2381   -0.3874    0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3563   -1.6829   -0.0504 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3367   -2.1443   -0.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2628   -1.2634   -1.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6211   -1.9556   -2.5276 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.1621    0.0586   -1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1400    0.5048   -0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0351    1.9381    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3365   -0.1716    1.7314 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4941    0.5174    1.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2950    0.6867    2.5144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1104    0.6629    0.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1845   -0.1340    0.6931 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3797   -1.0759   -1.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0923   -1.8024    0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3598   -2.5208   -1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8363   -0.8351   -2.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8290    0.6324   -2.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2905    2.5138    0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9181    2.4833   -0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1318    1.2441   -1.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9187   -1.4830    1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5801   -1.9563    0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3322   -1.9327   -0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0888   -0.3338   -1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114    0.5170   -0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3297    1.6866   -0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2920    1.0480    1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7096   -0.8670    1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5377    0.6728    1.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3562   -3.2022   -1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8661    0.7532   -1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4871    2.4226   -0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0681    2.3688    0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5299    2.1333    1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1183   -0.5632    2.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9153    1.0839    1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 10 24  1  0
 24 25  1  0
 25 26  2  0
  5 27  1  0
 27 28  2  0
 28  2  1  0
 25  7  1  0
 22 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  6 34  1  0
  6 35  1  0
  8 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 18 46  1  0
 21 47  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 27 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
SK&F 93944	HMDB
SK And F 93944	HMDB
SK And F-93944	HMDB
SKF 93944	HMDB
Temelastine	HMDB

Chemical Formula

C₂₁H₂₄BrN₅O

Average Molecular Weight

442.361

Monoisotopic Molecular Weight

441.116423

IUPAC Name

2-{[4-(5-bromo-3-methylpyridin-2-yl)butyl]amino}-5-[(6-methylpyridin-3-yl)methyl]-3,4-dihydropyrimidin-4-one

Traditional Name

temelastine

CAS Registry Number

86181-42-2

SMILES

CC1=CC=C(CC2=CN=C(NCCCCC3=C(C)C=C(Br)C=N3)NC2=O)C=N1

InChI Identifier

InChI=1S/C21H24BrN5O/c1-14-9-18(22)13-25-19(14)5-3-4-8-23-21-26-12-17(20(28)27-21)10-16-7-6-15(2)24-11-16/h6-7,9,11-13H,3-5,8,10H2,1-2H3,(H2,23,26,27,28)

InChI Key

OGEAASSLWZDQBM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Pyrimidones

Alternative Parents

Substituents

Aminopyrimidine
Pyrimidone
Secondary aliphatic/aromatic amine
Methylpyridine
Aryl bromide
Aryl halide
Hydropyrimidine
Pyridine
Heteroaromatic compound
Lactam
Secondary amine
Azacycle
Organopnictogen compound
Organic oxygen compound
Amine
Organooxygen compound
Organonitrogen compound
Organobromide
Organohalogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0240244)

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Temelastine H1-Antihistamine Action (PathBank: SMP0062880)

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.28	ALOGPS
logP	3.22	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	8.06	ChemAxon
pKa (Strongest Basic)	5.61	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	79.27 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	113.06 m³·mol⁻¹	ChemAxon
Polarizability	44.46 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
AllCCS	[M+H]+	202.601	31661259
AllCCS	[M-H]-	198.275	31661259
DeepCCS	[M+H]+	197.527	30932474
DeepCCS	[M-H]-	194.977	30932474
DeepCCS	[M-2H]-	229.37	30932474
DeepCCS	[M+Na]+	204.902	30932474
AllCCS	[M+H]+	202.6	32859911
AllCCS	[M+H-H2O]+	200.2	32859911
AllCCS	[M+NH4]+	204.8	32859911
AllCCS	[M+Na]+	205.4	32859911
AllCCS	[M-H]-	198.3	32859911
AllCCS	[M+Na-2H]-	199.0	32859911
AllCCS	[M+HCOO]-	200.0	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.	6.11 minutes	32390414
Predicted by Siyang on May 30, 2022	11.4146 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.76 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1461.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	192.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	177.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	160.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	94.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	444.4 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	467.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	123.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	889.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	347.6 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	1404.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	256.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	331.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	326.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	138.3 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	75.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Temelastine	CC1=CC=C(CC2=CN=C(NCCCCC3=C(C)C=C(Br)C=N3)NC2=O)C=N1	4650.4	Standard polar	33892256
Temelastine	CC1=CC=C(CC2=CN=C(NCCCCC3=C(C)C=C(Br)C=N3)NC2=O)C=N1	3409.3	Standard non polar	33892256
Temelastine	CC1=CC=C(CC2=CN=C(NCCCCC3=C(C)C=C(Br)C=N3)NC2=O)C=N1	3862.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Temelastine,1TMS,isomer #1	CC1=CC=C(CC2=CN=C(N(CCCCC3=NC=C(Br)C=C3C)[Si](C)(C)C)[NH]C2=O)C=N1	3463.6	Semi standard non polar	33892256
Temelastine,1TMS,isomer #1	CC1=CC=C(CC2=CN=C(N(CCCCC3=NC=C(Br)C=C3C)[Si](C)(C)C)[NH]C2=O)C=N1	3197.2	Standard non polar	33892256
Temelastine,1TMS,isomer #1	CC1=CC=C(CC2=CN=C(N(CCCCC3=NC=C(Br)C=C3C)[Si](C)(C)C)[NH]C2=O)C=N1	4644.9	Standard polar	33892256
Temelastine,1TMS,isomer #2	CC1=CC=C(CC2=CN=C(NCCCCC3=NC=C(Br)C=C3C)N([Si](C)(C)C)C2=O)C=N1	3620.3	Semi standard non polar	33892256
Temelastine,1TMS,isomer #2	CC1=CC=C(CC2=CN=C(NCCCCC3=NC=C(Br)C=C3C)N([Si](C)(C)C)C2=O)C=N1	3212.7	Standard non polar	33892256
Temelastine,1TMS,isomer #2	CC1=CC=C(CC2=CN=C(NCCCCC3=NC=C(Br)C=C3C)N([Si](C)(C)C)C2=O)C=N1	4739.7	Standard polar	33892256
Temelastine,2TMS,isomer #1	CC1=CC=C(CC2=CN=C(N(CCCCC3=NC=C(Br)C=C3C)[Si](C)(C)C)N([Si](C)(C)C)C2=O)C=N1	3544.9	Semi standard non polar	33892256
Temelastine,2TMS,isomer #1	CC1=CC=C(CC2=CN=C(N(CCCCC3=NC=C(Br)C=C3C)[Si](C)(C)C)N([Si](C)(C)C)C2=O)C=N1	3178.2	Standard non polar	33892256
Temelastine,2TMS,isomer #1	CC1=CC=C(CC2=CN=C(N(CCCCC3=NC=C(Br)C=C3C)[Si](C)(C)C)N([Si](C)(C)C)C2=O)C=N1	4330.7	Standard polar	33892256
Temelastine,1TBDMS,isomer #1	CC1=CC=C(CC2=CN=C(N(CCCCC3=NC=C(Br)C=C3C)[Si](C)(C)C(C)(C)C)[NH]C2=O)C=N1	3663.9	Semi standard non polar	33892256
Temelastine,1TBDMS,isomer #1	CC1=CC=C(CC2=CN=C(N(CCCCC3=NC=C(Br)C=C3C)[Si](C)(C)C(C)(C)C)[NH]C2=O)C=N1	3393.4	Standard non polar	33892256
Temelastine,1TBDMS,isomer #1	CC1=CC=C(CC2=CN=C(N(CCCCC3=NC=C(Br)C=C3C)[Si](C)(C)C(C)(C)C)[NH]C2=O)C=N1	4651.5	Standard polar	33892256
Temelastine,1TBDMS,isomer #2	CC1=CC=C(CC2=CN=C(NCCCCC3=NC=C(Br)C=C3C)N([Si](C)(C)C(C)(C)C)C2=O)C=N1	3779.5	Semi standard non polar	33892256
Temelastine,1TBDMS,isomer #2	CC1=CC=C(CC2=CN=C(NCCCCC3=NC=C(Br)C=C3C)N([Si](C)(C)C(C)(C)C)C2=O)C=N1	3408.5	Standard non polar	33892256
Temelastine,1TBDMS,isomer #2	CC1=CC=C(CC2=CN=C(NCCCCC3=NC=C(Br)C=C3C)N([Si](C)(C)C(C)(C)C)C2=O)C=N1	4702.4	Standard polar	33892256
Temelastine,2TBDMS,isomer #1	CC1=CC=C(CC2=CN=C(N(CCCCC3=NC=C(Br)C=C3C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)C=N1	3930.8	Semi standard non polar	33892256
Temelastine,2TBDMS,isomer #1	CC1=CC=C(CC2=CN=C(N(CCCCC3=NC=C(Br)C=C3C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)C=N1	3544.6	Standard non polar	33892256
Temelastine,2TBDMS,isomer #1	CC1=CC=C(CC2=CN=C(N(CCCCC3=NC=C(Br)C=C3C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O)C=N1	4380.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Temelastine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Temelastine 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 - Temelastine 10V, Positive-QTOF	splash10-0006-0220900000-27c0d49a67eb91895cdc	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Temelastine 20V, Positive-QTOF	splash10-016u-1690400000-9dee478c37683ce817b4	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Temelastine 40V, Positive-QTOF	splash10-0gb9-3920000000-0f648f74ca0e74e53c94	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Temelastine 10V, Negative-QTOF	splash10-0006-0033900000-029790136c989f2000b7	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Temelastine 20V, Negative-QTOF	splash10-014l-2291200000-31713515fbafc306f1c4	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Temelastine 40V, Negative-QTOF	splash10-0006-8930000000-a685d36f6382eb65e67b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Temelastine 10V, Negative-QTOF	splash10-0006-0000900000-1adba52cbe6f97528ba7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Temelastine 20V, Negative-QTOF	splash10-0006-1012900000-63ab7fcd9bc26bf748ed	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Temelastine 40V, Negative-QTOF	splash10-002f-6900000000-e14a5969a1a2fb952149	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Temelastine 10V, Positive-QTOF	splash10-0006-0000900000-a5aee3bc8efcd715a026	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Temelastine 20V, Positive-QTOF	splash10-0006-0435900000-3e1c36879dca59164caa	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Temelastine 40V, Positive-QTOF	splash10-0fba-5971100000-cdfdb3d3b7715358a1c9	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Temelastine H1-Antihistamine Action		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

50101

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

55482

PDB ID

Not Available

ChEBI ID

Not Available

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

Adam K, Oswald I: No effects on sleep of a histamine H1-receptor antagonist: temelastine. Br J Clin Pharmacol. 1986 Dec;22(6):718-20. [PubMed:2882773 ]

Showing metabocard for Temelastine (HMDB0240244)

MOL for HMDB0240244 (Temelastine)

3D MOL for HMDB0240244 (Temelastine)

3D SDF for HMDB0240244 (Temelastine)

3D-SDF for HMDB0240244 (Temelastine)

PDB for HMDB0240244 (Temelastine)

3D PDB for HMDB0240244 (Temelastine)

SMILES for HMDB0240244 (Temelastine)

INCHI for HMDB0240244 (Temelastine)

Structure for HMDB0240244 (Temelastine)

3D Structure for HMDB0240244 (Temelastine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra