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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-11-21 16:38:59 UTC

Update Date

2022-03-07 03:18:13 UTC

HMDB ID

HMDB0240220

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Talastine

Description

Talastine, also known as aganon or HL 2186, belongs to the class of organic compounds known as phthalazinones. Phthalazinones are compounds containing a phthalazine bearing a ketone group. In humans, talastine is involved in the talastine h1-antihistamine action pathway. Based on a literature review very few articles have been published on Talastine.

Structure

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

HMDB0240220
     RDKit          3D
Talastine
 44 46  0  0  0  0  0  0  0  0999 V2000
    4.6458    2.0642    0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7094    0.6374    0.0315 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9340    0.1577   -0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5136   -0.0250   -0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4445    0.2220    0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1688   -0.3770    0.2884 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2200    0.2343   -0.3762 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9903   -0.2558   -0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9826    0.5578   -1.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9713    1.2366   -0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2891    0.9312    0.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2606    1.6323    1.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9199    2.6644    0.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6264    3.0083   -0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6625    2.2933   -1.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2992   -1.5287   -0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4956   -2.1233   -0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7568   -3.3976   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7951   -4.0876    0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5822   -3.5079    0.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3224   -2.2296    0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8887   -1.6357    0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8013   -2.2404    1.3715 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2625    2.3973    1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6889    2.4742   -0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0772    2.4921   -0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9572   -0.9397   -0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2258    0.6629   -1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7509    0.4110    0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7485   -1.1264   -0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2431    0.2292   -1.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2740    1.3200    0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948   -0.0920    1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5219   -0.0307   -2.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4619    1.3787   -1.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696    0.1277    1.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4896    1.3645    2.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6823    3.2482    1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1702    3.8305   -0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4544    2.5880   -2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2491   -1.5659   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7298   -3.8718   -0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0426   -5.0979    1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1762   -4.0309    1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  8 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
 22  6  1  0
 15 10  1  0
 21 16  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  9 34  1  0
  9 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
M  END


  Mrv1652311211718332D          

 23 25  0  0  0  0            999 V2000
   -3.5045    1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2189    1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2189    0.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5045    0.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7900    0.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7900    1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0754    0.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3610    0.5250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609    1.3500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0755    1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6465    0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0678    0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823    0.1125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4968    0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823   -0.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753   -0.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0755    2.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3610    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6466    2.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679    3.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679    3.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6464    4.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3610    3.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  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
  6 10  1  0  0  0  0
  5  7  1  0  0  0  0
  9 10  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  7 16  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 19  2  0  0  0  0
 23 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240220

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)CCN1N=C(CC2=CC=CC=C2)C2=C(C=CC=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N3O/c1-21(2)12-13-22-19(23)17-11-7-6-10-16(17)18(20-22)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3

> <INCHI_KEY>
LCAAMXMULMCKLJ-UHFFFAOYSA-N

> <FORMULA>
C19H21N3O

> <MOLECULAR_WEIGHT>
307.397

> <EXACT_MASS>
307.168462308

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
34.342223334993236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-benzyl-2-[2-(dimethylamino)ethyl]-1,2-dihydrophthalazin-1-one

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
2.9116945093333344

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.054877348923917

> <JCHEM_POLAR_SURFACE_AREA>
35.91

> <JCHEM_REFRACTIVITY>
93.63400000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
talastine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0240220
     RDKit          3D
Talastine
 44 46  0  0  0  0  0  0  0  0999 V2000
    4.6458    2.0642    0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7094    0.6374    0.0315 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9340    0.1577   -0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5136   -0.0250   -0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4445    0.2220    0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1688   -0.3770    0.2884 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2200    0.2343   -0.3762 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9903   -0.2558   -0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9826    0.5578   -1.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9713    1.2366   -0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2891    0.9312    0.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2606    1.6323    1.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9199    2.6644    0.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6264    3.0083   -0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6625    2.2933   -1.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2992   -1.5287   -0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4956   -2.1233   -0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7568   -3.3976   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7951   -4.0876    0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5822   -3.5079    0.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3224   -2.2296    0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8887   -1.6357    0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8013   -2.2404    1.3715 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2625    2.3973    1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6889    2.4742   -0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0772    2.4921   -0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9572   -0.9397   -0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2258    0.6629   -1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7509    0.4110    0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7485   -1.1264   -0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2431    0.2292   -1.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2740    1.3200    0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948   -0.0920    1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5219   -0.0307   -2.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4619    1.3787   -1.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696    0.1277    1.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4896    1.3645    2.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6823    3.2482    1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1702    3.8305   -0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4544    2.5880   -2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2491   -1.5659   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7298   -3.8718   -0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0426   -5.0979    1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1762   -4.0309    1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  8 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
 22  6  1  0
 15 10  1  0
 21 16  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  9 34  1  0
  9 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
M  END

HEADER    PROTEIN                                 21-NOV-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-NOV-17         0                                  
HETATM    1  C   UNK     0      -6.542   3.290   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.875   2.520   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.875   0.980   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.542   0.210   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.208   0.980   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.208   2.520   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.874   0.210   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -2.541   0.980   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      -2.540   2.520   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -3.874   3.290   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.207   0.210   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.127   0.980   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       1.460   0.210   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.794   0.980   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.460  -1.330   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.874  -1.330   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.874   4.830   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.541   5.600   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.207   4.830   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.127   5.600   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.127   7.140   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.207   7.910   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.541   7.140   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1   10                                                  
CONECT    7    5    8   16                                                  
CONECT    8    7    9   11                                                  
CONECT    9   10    8                                                       
CONECT   10    6    9   17                                                  
CONECT   11    8   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    7                                                            
CONECT   17   10   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   20   18                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0240220
HETATM    1  C1  UNL     1       4.646   2.064   0.040  1.00  0.00           C  
HETATM    2  N1  UNL     1       4.709   0.637   0.031  1.00  0.00           N  
HETATM    3  C2  UNL     1       5.934   0.158  -0.507  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.514  -0.025  -0.446  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.444   0.222   0.576  1.00  0.00           C  
HETATM    6  N2  UNL     1       1.169  -0.377   0.288  1.00  0.00           N  
HETATM    7  N3  UNL     1       0.220   0.234  -0.376  1.00  0.00           N  
HETATM    8  C5  UNL     1      -0.990  -0.256  -0.663  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.983   0.558  -1.398  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.971   1.237  -0.543  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.289   0.931   0.742  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.261   1.632   1.466  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.920   2.664   0.868  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.626   3.008  -0.441  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.663   2.293  -1.121  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.299  -1.529  -0.230  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.496  -2.123  -0.477  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.757  -3.398  -0.035  1.00  0.00           C  
HETATM   19  C16 UNL     1      -1.795  -4.088   0.670  1.00  0.00           C  
HETATM   20  C17 UNL     1      -0.582  -3.508   0.930  1.00  0.00           C  
HETATM   21  C18 UNL     1      -0.322  -2.230   0.485  1.00  0.00           C  
HETATM   22  C19 UNL     1       0.889  -1.636   0.727  1.00  0.00           C  
HETATM   23  O1  UNL     1       1.801  -2.240   1.372  1.00  0.00           O  
HETATM   24  H1  UNL     1       4.262   2.397   1.037  1.00  0.00           H  
HETATM   25  H2  UNL     1       5.689   2.474  -0.016  1.00  0.00           H  
HETATM   26  H3  UNL     1       4.077   2.492  -0.792  1.00  0.00           H  
HETATM   27  H4  UNL     1       5.957  -0.940  -0.677  1.00  0.00           H  
HETATM   28  H5  UNL     1       6.226   0.663  -1.457  1.00  0.00           H  
HETATM   29  H6  UNL     1       6.751   0.411   0.229  1.00  0.00           H  
HETATM   30  H7  UNL     1       3.748  -1.126  -0.413  1.00  0.00           H  
HETATM   31  H8  UNL     1       3.243   0.229  -1.466  1.00  0.00           H  
HETATM   32  H9  UNL     1       2.274   1.320   0.621  1.00  0.00           H  
HETATM   33  H10 UNL     1       2.795  -0.092   1.575  1.00  0.00           H  
HETATM   34  H11 UNL     1      -2.522  -0.031  -2.174  1.00  0.00           H  
HETATM   35  H12 UNL     1      -1.462   1.379  -1.970  1.00  0.00           H  
HETATM   36  H13 UNL     1      -2.770   0.128   1.220  1.00  0.00           H  
HETATM   37  H14 UNL     1      -4.490   1.364   2.495  1.00  0.00           H  
HETATM   38  H15 UNL     1      -5.682   3.248   1.381  1.00  0.00           H  
HETATM   39  H16 UNL     1      -5.170   3.831  -0.879  1.00  0.00           H  
HETATM   40  H17 UNL     1      -3.454   2.588  -2.152  1.00  0.00           H  
HETATM   41  H18 UNL     1      -3.249  -1.566  -1.037  1.00  0.00           H  
HETATM   42  H19 UNL     1      -3.730  -3.872  -0.239  1.00  0.00           H  
HETATM   43  H20 UNL     1      -2.043  -5.098   1.004  1.00  0.00           H  
HETATM   44  H21 UNL     1       0.176  -4.031   1.477  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    4
CONECT    3   27   28   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7   22
CONECT    7    8    8
CONECT    8    9   16
CONECT    9   10   34   35
CONECT   10   11   11   15
CONECT   11   12   36
CONECT   12   13   13   37
CONECT   13   14   38
CONECT   14   15   15   39
CONECT   15   40
CONECT   16   17   17   21
CONECT   17   18   41
CONECT   18   19   19   42
CONECT   19   20   43
CONECT   20   21   21   44
CONECT   21   22
CONECT   22   23   23
END

HMDB0240220
     RDKit          3D
Talastine
 44 46  0  0  0  0  0  0  0  0999 V2000
    4.6458    2.0642    0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7094    0.6374    0.0315 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9340    0.1577   -0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5136   -0.0250   -0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4445    0.2220    0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1688   -0.3770    0.2884 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2200    0.2343   -0.3762 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9903   -0.2558   -0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9826    0.5578   -1.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9713    1.2366   -0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2891    0.9312    0.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2606    1.6323    1.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9199    2.6644    0.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6264    3.0083   -0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6625    2.2933   -1.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2992   -1.5287   -0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4956   -2.1233   -0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7568   -3.3976   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7951   -4.0876    0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5822   -3.5079    0.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3224   -2.2296    0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8887   -1.6357    0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8013   -2.2404    1.3715 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2625    2.3973    1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6889    2.4742   -0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0772    2.4921   -0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9572   -0.9397   -0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2258    0.6629   -1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7509    0.4110    0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7485   -1.1264   -0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2431    0.2292   -1.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2740    1.3200    0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948   -0.0920    1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5219   -0.0307   -2.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4619    1.3787   -1.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696    0.1277    1.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4896    1.3645    2.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6823    3.2482    1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1702    3.8305   -0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4544    2.5880   -2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2491   -1.5659   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7298   -3.8718   -0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0426   -5.0979    1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1762   -4.0309    1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  8 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
 22  6  1  0
 15 10  1  0
 21 16  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  9 34  1  0
  9 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Aganon	HMDB
Ahanon	HMDB
HL 2186	HMDB
Benzylphthalazone	HMDB
4-Benzyl-2-(2-dimethylaminoethyl)phthalazin-1-(2H)-one	HMDB
Talastine monohydrochloride	HMDB
Talastine	HMDB

Chemical Formula

C₁₉H₂₁N₃O

Average Molecular Weight

307.397

Monoisotopic Molecular Weight

307.168462308

IUPAC Name

4-benzyl-2-[2-(dimethylamino)ethyl]-1,2-dihydrophthalazin-1-one

Traditional Name

talastine

CAS Registry Number

16188-61-7

SMILES

CN(C)CCN1N=C(CC2=CC=CC=C2)C2=C(C=CC=C2)C1=O

InChI Identifier

InChI=1S/C19H21N3O/c1-21(2)12-13-22-19(23)17-11-7-6-10-16(17)18(20-22)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3

InChI Key

LCAAMXMULMCKLJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phthalazinones. Phthalazinones are compounds containing a phthalazine bearing a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Phthalazinones

Alternative Parents

Substituents

Phthalazinone
Pyridazinone
Monocyclic benzene moiety
Pyridazine
Benzenoid
Heteroaromatic compound
Lactam
Tertiary amine
Tertiary aliphatic amine
Azacycle
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Amine
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0240220)

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Talastine H1-Antihistamine Action (PathBank: SMP0057586)

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	2.25	ALOGPS
logP	2.91	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Basic)	8.05	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.91 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	93.63 m³·mol⁻¹	ChemAxon
Polarizability	34.34 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	173.577	31661259
AllCCS	[M-H]-	180.846	31661259
DeepCCS	[M+H]+	171.024	30932474
DeepCCS	[M-H]-	168.666	30932474
DeepCCS	[M-2H]-	201.552	30932474
DeepCCS	[M+Na]+	177.117	30932474
AllCCS	[M+H]+	173.6	32859911
AllCCS	[M+H-H2O]+	170.1	32859911
AllCCS	[M+NH4]+	176.8	32859911
AllCCS	[M+Na]+	177.7	32859911
AllCCS	[M-H]-	180.8	32859911
AllCCS	[M+Na-2H]-	180.5	32859911
AllCCS	[M+HCOO]-	180.2	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.	5.12 minutes	32390414
Predicted by Siyang on May 30, 2022	10.4993 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.37 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1293.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	225.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	162.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	184.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	92.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	337.4 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	391.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	526.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	785.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	361.6 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	1243.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	205.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	320.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	353.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	364.1 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	7.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Talastine	CN(C)CCN1N=C(CC2=CC=CC=C2)C2=C(C=CC=C2)C1=O	3465.3	Standard polar	33892256
Talastine	CN(C)CCN1N=C(CC2=CC=CC=C2)C2=C(C=CC=C2)C1=O	2575.1	Standard non polar	33892256
Talastine	CN(C)CCN1N=C(CC2=CC=CC=C2)C2=C(C=CC=C2)C1=O	2594.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Talastine 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 - Talastine 10V, Positive-QTOF	splash10-0a4i-1049000000-f22a5d9e6ab7284c6481	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Talastine 20V, Positive-QTOF	splash10-03k9-4191000000-09349574e892c4823c68	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Talastine 40V, Positive-QTOF	splash10-05fr-9140000000-f3dc755f67397871988d	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Talastine 10V, Negative-QTOF	splash10-0a4i-1039000000-d2c191cc27b2fb578061	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Talastine 20V, Negative-QTOF	splash10-0a4i-1296000000-7fd208944aafc507a9fd	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Talastine 40V, Negative-QTOF	splash10-0550-9180000000-e5c200e349a7445f6ef2	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Talastine 10V, Positive-QTOF	splash10-0a4i-0009000000-9cadee9fb7834616dbdb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Talastine 20V, Positive-QTOF	splash10-0bt9-6198000000-54b831472b27199adba7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Talastine 40V, Positive-QTOF	splash10-0006-9830000000-e604e5756dd4d33b0a8e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Talastine 10V, Negative-QTOF	splash10-0a4i-0019000000-184b3fb73a6b4b5c80cd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Talastine 20V, Negative-QTOF	splash10-052r-0092000000-c7e53c05c1958b20cc0f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Talastine 40V, Negative-QTOF	splash10-0arr-1930000000-2c757986c444252f2fb0	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Talastine 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

DB13349

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

59065

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Talastine

METLIN ID

Not Available

PubChem Compound

65624

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

Richter G, Kuhn E: [Talastine (Ahanon) as a cause of allergic drug exanthema]. Dermatol Monatsschr. 1990;176(2-3):111-3. [PubMed:1973126 ]

Showing metabocard for Talastine (HMDB0240220)

MOL for HMDB0240220 (Talastine)

3D MOL for HMDB0240220 (Talastine)

3D SDF for HMDB0240220 (Talastine)

3D-SDF for HMDB0240220 (Talastine)

PDB for HMDB0240220 (Talastine)

3D PDB for HMDB0240220 (Talastine)

SMILES for HMDB0240220 (Talastine)

INCHI for HMDB0240220 (Talastine)

Structure for HMDB0240220 (Talastine)

3D Structure for HMDB0240220 (Talastine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra