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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:49 UTC
Update Date2020-02-26 21:39:28 UTC
HMDB IDHMDB0014353
Secondary Accession Numbers
  • HMDB14353
Metabolite Identification
Common NameTiclopidine
DescriptionTiclopidine, 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
Data?1582753168
Synonyms
ValueSource
TiclopidinaChEBI
TiclopidinumChEBI
Ticlopidin-purenKegg
Roche brand OF ticlopidine hydrochlorideHMDB
Ticlopidine hydrochlorideHMDB
Almirall brand OF ticlopidine hydrochlorideHMDB
Vitoria brand OF ticlopidine hydrochlorideHMDB
TiclidHMDB
Hydrochloride, ticlopidineHMDB
TiclodixHMDB
TiclodoneHMDB
Chemical FormulaC14H14ClNS
Average Molecular Weight263.786
Monoisotopic Molecular Weight263.05354785
IUPAC Name5-[(2-chlorophenyl)methyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine
Traditional Nameticlopidine
CAS Registry Number55142-85-3
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 KeyPHWBOXQYWZNQIN-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassThienopyridines
Sub ClassNot Available
Direct ParentThienopyridines
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 FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Biological location

Source

Route of exposure

Process

Naturally occurring process

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.022 g/LNot Available
LogP2.9Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.022 g/LALOGPS
logP10(4.25) g/LALOGPS
logP10(4.2) g/LChemAxon
logS10(-4.1) g/LALOGPS
pKa (Strongest Basic)7.31ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area3.24 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity74.33 m³·mol⁻¹ChemAxon
Polarizability27.99 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
TiclopidineClC1=CC=CC=C1CN1CCC2=C(C1)C=CS22864.8Standard polar33892256
TiclopidineClC1=CC=CC=C1CN1CCC2=C(C1)C=CS22089.8Standard non polar33892256
TiclopidineClC1=CC=CC=C1CN1CCC2=C(C1)C=CS22143.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ticlopidine GC-MS (Non-derivatized) - 70eV, Positivesplash10-01t9-3920000000-df8dae54de62053653e72017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ticlopidine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Ticlopidine LC-ESI-QFT , negative-QTOFsplash10-001i-0920000000-c7636201a8e44462782b2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ticlopidine LC-ESI-QFT , negative-QTOFsplash10-001i-0910000000-b3c5107441452553bbfd2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ticlopidine LC-ESI-QFT , negative-QTOFsplash10-001i-0900000000-7c7761f0b2d5d40ea37b2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ticlopidine LC-ESI-QFT , positive-QTOFsplash10-03di-0490000000-735d41d20acd9ef61b192017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ticlopidine LC-ESI-QFT , positive-QTOFsplash10-0udi-0920000000-763ff4372c7d534b9aef2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ticlopidine LC-ESI-QFT , positive-QTOFsplash10-0fb9-0900000000-fdcbf528f5121fd880092017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ticlopidine LC-ESI-QFT , positive-QTOFsplash10-004i-0900000000-73f90678ec6b04c031d42017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ticlopidine LC-ESI-QFT , positive-QTOFsplash10-004i-0900000000-76105662a3b90ad51ec02017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ticlopidine LC-ESI-QFT , positive-QTOFsplash10-004i-0900000000-43073273096ebea8675e2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ticlopidine , positive-QTOFsplash10-0imi-0960000000-88ccc8c382cb1c0eaed12017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ticlopidine 30V, Negative-QTOFsplash10-001i-0910000000-dd2dea2542078d1272d62021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ticlopidine 45V, Negative-QTOFsplash10-001i-0900000000-5de1e516acd02679d4c22021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ticlopidine 15V, Negative-QTOFsplash10-001i-0920000000-c152b7525baeecfe650c2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ticlopidine 35V, Positive-QTOFsplash10-0fb9-0910000000-5f8c03b65bf981b150862021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ticlopidine 30V, Positive-QTOFsplash10-0udi-0920000000-d6cb61d5a4ca787c17552021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ticlopidine 15V, Positive-QTOFsplash10-03di-0490000000-ead6f9a2321a6d39f83c2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ticlopidine 90V, Positive-QTOFsplash10-004i-0900000000-3e901dfb7b94310891be2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ticlopidine 75V, Positive-QTOFsplash10-004i-0900000000-3d6ae12d1d88828853632021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ticlopidine 45V, Positive-QTOFsplash10-0fb9-0900000000-361b021f07e9e97eb4c92021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ticlopidine 10V, Positive-QTOFsplash10-03di-0190000000-64307db3d1e74ff7f8e32016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ticlopidine 20V, Positive-QTOFsplash10-03e9-0950000000-b224c3084c45eadd8ab62016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ticlopidine 40V, Positive-QTOFsplash10-0r29-3910000000-51b12162ee1368339ea32016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ticlopidine 10V, Negative-QTOFsplash10-03di-0090000000-2d3b4ff49ae37efdfa6f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ticlopidine 20V, Negative-QTOFsplash10-03di-0190000000-c42fbdfc99a8196b3bfc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ticlopidine 40V, Negative-QTOFsplash10-06r2-9520000000-37865ec76995c5dd1c172016-08-03Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00208 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00208 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB00208
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID5273
KEGG Compound IDC07140
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTiclopidine
METLIN IDNot Available
PubChem Compound5472
PDB IDTIC
ChEBI ID9588
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). FDA label.. .