Ticlopidine (CED0003451)

Record Information

Version

1.0

Creation Date

2016-05-22 03:47:15 UTC

Update Date

2026-08-19 05:13:11 UTC

Accession Number

CHEM016906

Identification

Common Name

Ticlopidine

Class

Small Molecule

Description

Ticlopidine belongs to the thienopyridines, a class of organoheterocyclic compounds within the organic compounds. It has the chemical formula C14H14ClNS and an average molecular weight of 263.79 g/mol. This compound is found in or released from ten recorded sources. Within healthcare, pharmaceuticals, and veterinary products, it is utilized as an antithrombotic agent. It is also associated with household cleaning and consumer products, including bleaching agents, cigar cigarettes, other smoking requisites, pipe accessories, and non-electric simulated smoking devices. Additionally, it is recorded in electrical and electronic equipment, specifically antennas, electrically stimulated smoking devices, and conductors or conductive bodies characterized by the conductive materials. The recorded route of exposure for this compound is oral. Ticlopidine interacts with two recorded protein targets. It acts as an antagonist/modulator of the P2Y purinoceptor 12 (P2RY12) and targets the platelet-activating factor receptor (PTAFR).

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

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 Mass

263.786 g/mol

Monoisotopic Mass

263.054 g/mol

CAS Registry Number

55142-85-3

IUPAC Name

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

Traditional Name

ticlopidine

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 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-01t9-3920000000-df8dae54de62053653e7	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-001i-0920000000-c7636201a8e44462782b	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-001i-0910000000-b3c5107441452553bbfd	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-001i-0900000000-7c7761f0b2d5d40ea37b	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03di-0490000000-735d41d20acd9ef61b19	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-0920000000-763ff4372c7d534b9aef	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0fb9-0900000000-fdcbf528f5121fd88009	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-0900000000-73f90678ec6b04c031d4	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-0900000000-76105662a3b90ad51ec0	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-0900000000-43073273096ebea8675e	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0imi-0960000000-88ccc8c382cb1c0eaed1	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-001i-0910000000-dd2dea2542078d1272d6	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-001i-0900000000-5de1e516acd02679d4c2	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-001i-0920000000-c152b7525baeecfe650c	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0fb9-0910000000-5f8c03b65bf981b15086	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-0920000000-d6cb61d5a4ca787c1755	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03di-0490000000-ead6f9a2321a6d39f83c	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-0900000000-3e901dfb7b94310891be	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-0900000000-3d6ae12d1d8882885363	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0fb9-0900000000-361b021f07e9e97eb4c9	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-0900000000-8d4e1101e5779ac1b07f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0190000000-64307db3d1e74ff7f8e3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03e9-0950000000-b224c3084c45eadd8ab6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0r29-3910000000-51b12162ee1368339ea3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0090000000-2d3b4ff49ae37efdfa6f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0190000000-c42fbdfc99a8196b3bfc	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-06r2-9520000000-37865ec76995c5dd1c17	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0090000000-fc831bed73d202b7a6b1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0980000000-8a0c3a1697e17f5f5cdb	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-1910000000-13d9b90dc794ae313c14	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01q9-9080000000-2b32a510b8a8debee363	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-9030000000-9db6c4b90b22b8948e5f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-9000000000-c2fa753da65a4bac80a1	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
1046.0	Log mg/kg	[590:1900]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
10	Insecticides	Agriculture & land management	Not Available
233	Brushes	Personal care & cosmetics	Not Available
273	Antithrombotic agents	Healthcare, pharmaceuticals & veterinary products	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
511	Conductors Or Conductive Bodies Characterised By The Conductive Materials	Electrical & Electronic Equipment	Not Available
518	Electrically Stimulated Smoking Devices	Electrical & Electronic Equipment	Not Available
555	Bleaching Agents	Household cleaning & consumer products	Not Available
556	Cigar Cigarettes	Household cleaning & consumer products	Not Available
559	Non Electric Simulated Smoking Devices	Household cleaning & consumer products	Not Available
560	Other Smoking Requisites	Household cleaning & consumer products	Not Available
562	Pipe Accessories	Household cleaning & consumer products	Not Available
569	Tobacco Smoke Filters	Household cleaning & consumer products	Not Available
580	Manufacture Preparation Of Tobacco Products	Industrial manufacturing & chemical processing	Not Available
596	Acaricides	Agriculture & land management	Not Available
600	Herbicides And Algicides	Agriculture & land management	Not Available
607	Rodenticides(1)	Agriculture & land management	Not Available
608	Rodenticides	Agriculture & land management	Not Available
610	Aftersun Products	Personal care & cosmetics	Not Available
611	Anti Perspirants Or Body Deoderants	Personal care & cosmetics	Not Available
614	Essential Oils Or Perfumes	Personal care & cosmetics	Not Available
615	Eye Makeup Products	Personal care & cosmetics	Not Available
632	Apparel	Textiles, leather & furnishings	Not Available
642	Footwear	Textiles, leather & furnishings	Not Available
662	Yarns Or Threads	Textiles, leather & furnishings	Not Available

Pathways

4 pathways

Ticlopidine Action Pathway

Ticlopidine Metabolism Pathway

Ticlopidine Action Pathway (new)

Ticlopidine Drug Metabolism Action Pathway

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Histamine H1 receptor	P35367	Humans	Predicted (SEA)	440.938
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q60492	Cavia porcellus	Predicted (SEA)	314.667
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	513.493
Click to view 3D structure	Sigma intracellular receptor 2	Q5U3Y7	Rattus norvegicus	Predicted (SEA)	195.402
Click to view 3D structure	5-hydroxytryptamine receptor 4	O70528	Cavia porcellus	Predicted (SEA)	90.4608
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	956.923
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	46.8652
Click to view 3D structure	Alpha-2B adrenergic receptor	P18089	Humans	Predicted (SEA)	16.5819
Click to view 3D structure	Cytochrome P450 2B6	P20813	Humans	Predicted (SEA)	3.42537
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	28.4928
Click to view 3D structure	Alpha-2C adrenergic receptor	P18825	Humans	Predicted (SEA)	28.2593
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	68.1181
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	106.965
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	77.1486
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	362.232
Click to view 3D structure	5-hydroxytryptamine receptor 7	P34969	Humans	Predicted (SEA)	255.19
Click to view 3D structure	5-hydroxytryptamine receptor 6	P50406	Humans	Predicted (SEA)	297.073
Click to view 3D structure	1-deoxy-D-xylulose-5-phosphate synthase, chloroplastic	Q38854	Arabidopsis thaliana	Predicted (SEA)	1.01204
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	525.015
Click to view 3D structure	D(4) dopamine receptor	P21917	Humans	Predicted (SEA)	444.986
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	549.849
Click to view 3D structure	5-hydroxytryptamine receptor 1B	P28564	Rattus norvegicus	Predicted (SEA)	128.373
Click to view 3D structure	Sigma intracellular receptor 2	Q5BJF2	Humans	Predicted (SEA)	272.394
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	417.116
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	457.831