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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:49 UTC

Update Date

2022-03-07 02:51:35 UTC

HMDB ID

HMDB0014353

Secondary Accession Numbers

HMDB14353

Metabolite Identification

Common Name

Ticlopidine

Description

Ticlopidine, also known as ticlopidin-puren or ticlid, belongs to the class of organic compounds known as thienopyridines. These are heterocyclic compounds containing a thiophene ring fused to a pyridine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center. Ticlopidine is a drug which is used in patients, who have had a stroke or stroke precursors and who cannot take aspirin or aspirin has not worked, to try to prevent another thrombotic stroke. . In humans, ticlopidine is involved in the ticlopidine action pathway. Ticlopidine 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 Ticlopidine.

Structure

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

HMDB0014353
     RDKit          3D
Ticlopidine
 31 33  0  0  0  0  0  0  0  0999 V2000
    3.0722    1.3644   -2.3388 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2218    0.6106   -0.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4571    0.3574   -0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6005   -0.2319    1.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506   -0.5672    1.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1961   -0.3075    1.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0495    0.2754   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7719    0.5604   -0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4252    0.2134   -0.0066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548   -1.1649    0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9285   -1.6966   -0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0804   -0.8207   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6503   -0.8619    0.6131 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9862    0.8166    0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8396    1.3613    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524    0.5174   -0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5048    0.8062   -0.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3726    0.6162   -0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5815   -0.4206    1.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4992   -1.0341    2.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3190   -0.5705    1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7336    0.1921   -1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7336    1.6863   -0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1633   -1.8002   -0.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607   -1.3037    1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8147   -1.8278   -1.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1306   -2.6833    0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9020    1.3473    0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7969    2.4679   -0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337    1.8649   -0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4617    0.2329   -1.7867 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
  7  2  1  0
 17  9  1  0
 16 12  2  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  8 22  1  0
  8 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 14 28  1  0
 15 29  1  0
 17 30  1  0
 17 31  1  0
M  END

208
  Mrv0541 02231214312D          

 17 19  0  0  1  0            999 V2000
    2.3645    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7176   -1.0764    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7176    0.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1991   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014353

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2

> <INCHI_IDENTIFIER>
InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2

> <INCHI_KEY>
PHWBOXQYWZNQIN-UHFFFAOYSA-N

> <FORMULA>
C14H14ClNS

> <MOLECULAR_WEIGHT>
263.786

> <EXACT_MASS>
263.05354785

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.988709092303782

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(2-chlorophenyl)methyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
4.195930255999999

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.305803495158597

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
74.32800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ticlopidine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0014353
     RDKit          3D
Ticlopidine
 31 33  0  0  0  0  0  0  0  0999 V2000
    3.0722    1.3644   -2.3388 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2218    0.6106   -0.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4571    0.3574   -0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6005   -0.2319    1.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506   -0.5672    1.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1961   -0.3075    1.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0495    0.2754   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7719    0.5604   -0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4252    0.2134   -0.0066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548   -1.1649    0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9285   -1.6966   -0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0804   -0.8207   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6503   -0.8619    0.6131 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9862    0.8166    0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8396    1.3613    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524    0.5174   -0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5048    0.8062   -0.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3726    0.6162   -0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5815   -0.4206    1.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4992   -1.0341    2.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3190   -0.5705    1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7336    0.1921   -1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7336    1.6863   -0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1633   -1.8002   -0.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607   -1.3037    1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8147   -1.8278   -1.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1306   -2.6833    0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9020    1.3473    0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7969    2.4679   -0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337    1.8649   -0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4617    0.2329   -1.7867 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
  7  2  1  0
 17  9  1  0
 16 12  2  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  8 22  1  0
  8 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 14 28  1  0
 15 29  1  0
 17 30  1  0
 17 31  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 208                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1 Cl   UNK     0       4.414   2.310   0.000  0.00  0.00          Cl+0
HETATM    2  S   UNK     0      12.540  -2.009   0.000  0.00  0.00           S+0
HETATM    3  N   UNK     0       8.415   0.000   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       8.415  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.748   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.748  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.082   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.082  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.081   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.748   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.540   0.469   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.438  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.748  -1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.080   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.414  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.080  -1.540   0.000  0.00  0.00           C+0
CONECT    1   13                                                            
CONECT    2    8   12                                                       
CONECT    3    4    5    9                                                  
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    8   11                                                  
CONECT    8    2    6    7                                                  
CONECT    9    3   10                                                       
CONECT   10    9   13   14                                                  
CONECT   11    7   12                                                       
CONECT   12    2   11                                                       
CONECT   13    1   10   15                                                  
CONECT   14   10   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   17                                                       
CONECT   17   15   16                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END

COMPND    HMDB0014353
HETATM    1 CL1  UNL     1       3.072   1.364  -2.339  1.00  0.00          CL  
HETATM    2  C1  UNL     1       3.222   0.611  -0.757  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.457   0.357  -0.203  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.601  -0.232   1.035  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.451  -0.567   1.716  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.196  -0.307   1.148  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.049   0.275  -0.077  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.772   0.560  -0.679  1.00  0.00           C  
HETATM    9  N1  UNL     1      -0.425   0.213  -0.007  1.00  0.00           N  
HETATM   10  C8  UNL     1      -0.655  -1.165   0.243  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.929  -1.697  -0.406  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.080  -0.821  -0.027  1.00  0.00           C  
HETATM   13  S1  UNL     1      -4.650  -0.862   0.613  1.00  0.00           S  
HETATM   14  C11 UNL     1      -4.986   0.817   0.606  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.840   1.361   0.093  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.852   0.517  -0.235  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.505   0.806  -0.815  1.00  0.00           C  
HETATM   18  H1  UNL     1       5.373   0.616  -0.728  1.00  0.00           H  
HETATM   19  H2  UNL     1       5.582  -0.421   1.448  1.00  0.00           H  
HETATM   20  H3  UNL     1       3.499  -1.034   2.695  1.00  0.00           H  
HETATM   21  H4  UNL     1       1.319  -0.570   1.695  1.00  0.00           H  
HETATM   22  H5  UNL     1       0.734   0.192  -1.753  1.00  0.00           H  
HETATM   23  H6  UNL     1       0.734   1.686  -0.825  1.00  0.00           H  
HETATM   24  H7  UNL     1       0.163  -1.800  -0.134  1.00  0.00           H  
HETATM   25  H8  UNL     1      -0.861  -1.304   1.344  1.00  0.00           H  
HETATM   26  H9  UNL     1      -1.815  -1.828  -1.489  1.00  0.00           H  
HETATM   27  H10 UNL     1      -2.131  -2.683   0.048  1.00  0.00           H  
HETATM   28  H11 UNL     1      -5.902   1.347   0.932  1.00  0.00           H  
HETATM   29  H12 UNL     1      -3.797   2.468  -0.019  1.00  0.00           H  
HETATM   30  H13 UNL     1      -1.334   1.865  -0.985  1.00  0.00           H  
HETATM   31  H14 UNL     1      -1.462   0.233  -1.787  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3    7
CONECT    3    4   18
CONECT    4    5    5   19
CONECT    5    6   20
CONECT    6    7    7   21
CONECT    7    8
CONECT    8    9   22   23
CONECT    9   10   17
CONECT   10   11   24   25
CONECT   11   12   26   27
CONECT   12   13   16   16
CONECT   13   14
CONECT   14   15   15   28
CONECT   15   16   29
CONECT   16   17
CONECT   17   30   31
END

HMDB0014353
     RDKit          3D
Ticlopidine
 31 33  0  0  0  0  0  0  0  0999 V2000
    3.0722    1.3644   -2.3388 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2218    0.6106   -0.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4571    0.3574   -0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6005   -0.2319    1.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506   -0.5672    1.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1961   -0.3075    1.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0495    0.2754   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7719    0.5604   -0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4252    0.2134   -0.0066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548   -1.1649    0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9285   -1.6966   -0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0804   -0.8207   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6503   -0.8619    0.6131 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9862    0.8166    0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8396    1.3613    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524    0.5174   -0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5048    0.8062   -0.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3726    0.6162   -0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5815   -0.4206    1.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4992   -1.0341    2.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3190   -0.5705    1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7336    0.1921   -1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7336    1.6863   -0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1633   -1.8002   -0.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607   -1.3037    1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8147   -1.8278   -1.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1306   -2.6833    0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9020    1.3473    0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7969    2.4679   -0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337    1.8649   -0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4617    0.2329   -1.7867 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
  7  2  1  0
 17  9  1  0
 16 12  2  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  8 22  1  0
  8 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 14 28  1  0
 15 29  1  0
 17 30  1  0
 17 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ticlopidina	ChEBI
Ticlopidinum	ChEBI
Ticlopidin-puren	Kegg
Roche brand OF ticlopidine hydrochloride	HMDB
Ticlopidine hydrochloride	HMDB
Almirall brand OF ticlopidine hydrochloride	HMDB
Vitoria brand OF ticlopidine hydrochloride	HMDB
Ticlid	HMDB
Hydrochloride, ticlopidine	HMDB
Ticlodix	HMDB
Ticlodone	HMDB

Chemical Formula

C₁₄H₁₄ClNS

Average Molecular Weight

263.786

Monoisotopic Molecular Weight

263.05354785

IUPAC Name

5-[(2-chlorophenyl)methyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine

Traditional Name

ticlopidine

CAS Registry Number

55142-85-3

SMILES

ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2

InChI Identifier

InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2

InChI Key

PHWBOXQYWZNQIN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thienopyridines. These are heterocyclic compounds containing a thiophene ring fused to a pyridine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Thienopyridines

Sub Class

Not Available

Direct Parent

Thienopyridines

Alternative Parents

Substituents

Thienopyridine
Benzylamine
Phenylmethylamine
Chlorobenzene
Halobenzene
Aralkylamine
Benzenoid
Aryl chloride
Aryl halide
Pyridine
Monocyclic benzene moiety
Heteroaromatic compound
Thiophene
Tertiary aliphatic amine
Tertiary amine
Azacycle
Organohalogen compound
Amine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organochloride
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

monochlorobenzenes (CHEBI:9588 )
thienopyridine (CHEBI:9588 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Cytoplasm (HMDB: HMDB0014353)
Membrane (HMDB: HMDB0014353)

Source

Exogenous

Exogenous (HMDB: HMDB0014353)

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Ticlopidine Action Pathway (PathBank: SMP0000261)

Metabolic pathway

Ticlopidine Metabolism Pathway (PathBank: SMP0000611)

Role

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	0.022 g/L	Not Available
LogP	2.9	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.022 g/L	ALOGPS
logP	4.25	ALOGPS
logP	4.2	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Basic)	7.31	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	3.24 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	74.33 m³·mol⁻¹	ChemAxon
Polarizability	27.99 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
DeepCCS	[M+H]+	153.263	30932474
DeepCCS	[M-H]-	150.905	30932474
DeepCCS	[M-2H]-	184.706	30932474
DeepCCS	[M+Na]+	159.642	30932474
AllCCS	[M+H]+	156.8	32859911
AllCCS	[M+H-H2O]+	153.1	32859911
AllCCS	[M+NH4]+	160.2	32859911
AllCCS	[M+Na]+	161.2	32859911
AllCCS	[M-H]-	159.3	32859911
AllCCS	[M+Na-2H]-	158.9	32859911
AllCCS	[M+HCOO]-	158.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ticlopidine	ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2	2864.8	Standard polar	33892256
Ticlopidine	ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2	2089.8	Standard non polar	33892256
Ticlopidine	ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2	2143.0	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 - Ticlopidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-01t9-3920000000-df8dae54de62053653e7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ticlopidine 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ticlopidine LC-ESI-QFT , negative-QTOF	splash10-001i-0920000000-c7636201a8e44462782b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ticlopidine LC-ESI-QFT , negative-QTOF	splash10-001i-0910000000-b3c5107441452553bbfd	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ticlopidine LC-ESI-QFT , negative-QTOF	splash10-001i-0900000000-7c7761f0b2d5d40ea37b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ticlopidine LC-ESI-QFT , positive-QTOF	splash10-03di-0490000000-735d41d20acd9ef61b19	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ticlopidine LC-ESI-QFT , positive-QTOF	splash10-0udi-0920000000-763ff4372c7d534b9aef	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ticlopidine LC-ESI-QFT , positive-QTOF	splash10-0fb9-0900000000-fdcbf528f5121fd88009	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ticlopidine LC-ESI-QFT , positive-QTOF	splash10-004i-0900000000-73f90678ec6b04c031d4	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ticlopidine LC-ESI-QFT , positive-QTOF	splash10-004i-0900000000-76105662a3b90ad51ec0	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ticlopidine LC-ESI-QFT , positive-QTOF	splash10-004i-0900000000-43073273096ebea8675e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ticlopidine , positive-QTOF	splash10-0imi-0960000000-88ccc8c382cb1c0eaed1	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ticlopidine 30V, Negative-QTOF	splash10-001i-0910000000-dd2dea2542078d1272d6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ticlopidine 45V, Negative-QTOF	splash10-001i-0900000000-5de1e516acd02679d4c2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ticlopidine 15V, Negative-QTOF	splash10-001i-0920000000-c152b7525baeecfe650c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ticlopidine 35V, Positive-QTOF	splash10-0fb9-0910000000-5f8c03b65bf981b15086	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ticlopidine 30V, Positive-QTOF	splash10-0udi-0920000000-d6cb61d5a4ca787c1755	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ticlopidine 15V, Positive-QTOF	splash10-03di-0490000000-ead6f9a2321a6d39f83c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ticlopidine 90V, Positive-QTOF	splash10-004i-0900000000-3e901dfb7b94310891be	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ticlopidine 75V, Positive-QTOF	splash10-004i-0900000000-3d6ae12d1d8882885363	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ticlopidine 45V, Positive-QTOF	splash10-0fb9-0900000000-361b021f07e9e97eb4c9	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ticlopidine 10V, Positive-QTOF	splash10-03di-0190000000-64307db3d1e74ff7f8e3	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ticlopidine 20V, Positive-QTOF	splash10-03e9-0950000000-b224c3084c45eadd8ab6	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ticlopidine 40V, Positive-QTOF	splash10-0r29-3910000000-51b12162ee1368339ea3	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ticlopidine 10V, Negative-QTOF	splash10-03di-0090000000-2d3b4ff49ae37efdfa6f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ticlopidine 20V, Negative-QTOF	splash10-03di-0190000000-c42fbdfc99a8196b3bfc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ticlopidine 40V, Negative-QTOF	splash10-06r2-9520000000-37865ec76995c5dd1c17	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Ticlopidine Action Pathway		Not Available
Ticlopidine Metabolism 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 DB00208	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00208	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00208

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5273

KEGG Compound ID

C07140

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ticlopidine

METLIN ID

Not Available

PubChem Compound

5472

PDB ID

TIC

ChEBI ID

9588

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

(). FDA label.. .

Showing metabocard for Ticlopidine (HMDB0014353)

MOL for HMDB0014353 (Ticlopidine)

3D MOL for HMDB0014353 (Ticlopidine)

3D SDF for HMDB0014353 (Ticlopidine)

3D-SDF for HMDB0014353 (Ticlopidine)

PDB for HMDB0014353 (Ticlopidine)

3D PDB for HMDB0014353 (Ticlopidine)

SMILES for HMDB0014353 (Ticlopidine)

INCHI for HMDB0014353 (Ticlopidine)

Structure for HMDB0014353 (Ticlopidine)

3D Structure for HMDB0014353 (Ticlopidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra