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Ticlopidine

HCID 5472
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Grundinformationen

CAS
55142-85-3
Standard-SMILES
Clc1ccccc1CN1CCc2sccc2C1
InChIKey
PHWBOXQYWZNQIN-UHFFFAOYSA-N
Summenformel
C14H14ClNS
Durchschnittliche Molmasse
263,8 g/mol
Monoisotopische Masse
263,05354813

Überblick

Ticlopidine is a thienopyridine that is 4,5,6,7-tetrahydrothieno[3,2-c]pyridine in which the hydrogen attached to the nitrogen is replaced by an o-chlorobenzyl group. It has a role as a fibrin modulating drug, a hematologic agent, an anticoagulant, a platelet aggregation inhibitor and a P2Y12 receptor antagonist. It is a thienopyridine and a member of monochlorobenzenes.

Namen und Bezeichner

Bevorzugter Name
Ticlopidine
IUPAC
5-[(2-chlorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
Englischer Name
Ticlopidine
Summenformel
C14H14ClNS
Molmasse
263.79

Namen und Synonyme

ticlopidine55142-85-3TiclopidinaTiclopidinumTiclopidin-PurenDTXSID5023669OM90ZUW7M15-[(2-chlorophenyl)methyl]-4H,5H,6H,7H-thieno[3,2-c]pyridineCHEBI:9588DTXCID903669Thieno[3,2-c]pyridine, 5-[(2-chlorophenyl)methyl]-4,5,6,7-tetrahydro-Thieno(3,2-c)pyridine, 5-((2-chlorophenyl)methyl)-4,5,6,7-tetrahydro-
Weitere Namen anzeigen
TICIOPIDINEpcr5332TiclosinAnagregalCaudalinePCR 5332|||Ticlid5-(2-Chlorobenzyl)Ticlopidine USP/EP/BP
5-((2-chlorophenyl)methyl)-4H,5H,6H,7H-thieno(3,2-c)pyridineRefChem:57660B01AC05259-498-55-(2-Chlorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridineTiclopidinum [INN-Latin]Ticlopidina [INN-Spanish]PCR 5332

Datenbank-Bezeichner

CAS
55142-85-3

Eigenschaften

Berechnete Struktureigenschaften

XLogP
3,6
Polarare Oberfläche (TPSA)
31,5 Ų
H-Brücken-Donoren
0
H-Brücken-Akzeptoren
2
Frei drehbare Bindungen
2
Schwere Atome
17
Formalladung
0
Komplexität
261

Experimentelle und physikochemische Eigenschaften

Drugs · 2 Einträge

Pharmaceuticals -> Listed in ZINC15

Pharmaceuticals

LogP · 2 Einträge

2.9

3.46

Solubility · 3 Einträge

Freely soluble

2.19e-02 g/L

1 [ug/mL] (The mean of the results at pH 7.4)

Melting Pointapprox. 1 189°C
Physical DescriptionSolid
Collision Cross Section · 2 Einträge

156.8 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID80202141]

153.84 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

Physikochemische Eigenschaften

Schmelzpunkt
210 · 210-212 °C
Siedepunkt
117 · 117-120 °C(Press: 0.5 Torr)
Dichte

Sicherheit und Regulatorisches

Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.

Gefahrenhinweise

Other Safety InformationIMAP assessments - Thieno[3,2-c]pyridine, 5-[(2-chlorophenyl)methyl]-4,5,6,7-tetrahydro-: Environment tier I assessment

Toxikologische Informationen

Hepatotoxicity · 1 Eintrag

Ticlopidine has been associated with serum enzyme elevations in approximately 4% of patients during therapy. These elevations are usually mild, asymptomatic and rarely require dose modification or stopping. Ticlopidine has also been associated with clinically apparent, acute liver injury. While these reactions are rare, more than 50 instances have been reported in the literature and some have been severe. The onset of symptoms is typically within 6 weeks (range 1 to 24 weeks) and marked by onset with fatigue, jaundice and itching. The usual pattern of liver enzyme elevations is cholestatic (~75%), but cases with mixed or hepatocellular enzyme elevations have also been described. Immunoallergic features such as fever, rash and eosinophilia can occur but are not common and, if present, are usually mild. Autoantibody formation is rare. Liver biopsy usually shows cholestatic hepatitis with mixed cellular infiltrates. Most cases are self-limited with recovery within 1 to 3 months, but isolated cases of prolonged jaundice or liver test abnormalities have been described, including at least one case of probable vanishing bile duct syndrome that eventually required liver transplantation. Ticlopidine therapy has also been associated with aplastic anemia and thrombotic thrombocytopenic purpura (TTP) that can be severe and lead to death; these patients may also have accompanying cholestatic liver injury.

Drug Induced Liver Injury · 6 Einträge

Benchmark Dataset for the Liver Toxicity Knowledge Base (LTKB)

ticlopidine

Ticlid

Antithrombotics

4

most-DILI-concern

Sicherheitsdaten

Chemie und Industrie

Pharmakologische Informationen

ATC Code · 3 Einträge

B01AC05

B - Blood and blood forming organs

QB - Blood and blood forming organs

Protein Binding · 1 Eintrag

Binds reversibly (98%) to plasma proteins, mainly to serum albumin and lipoproteins. The binding to albumin and lipoproteins is nonsaturable over a wide concentration range. Ticlopidine also binds to alpha-1 acid glycoprotein (about 15% or less).

Pharmacodynamics · 1 Eintrag

Ticlopidine is a prodrug that is metabolised to an as yet undetermined metabolite that acts as a platelet aggregation inhibitor. Inhibition of platelet aggregation causes a prolongation of bleeding time. In its prodrug form, ticlopidine has no significant in vitro activity at the concentrations attained in vivo.

Mechanism of Action · 1 Eintrag

The active metabolite of ticlopidine prevents binding of adenosine diphosphate (ADP) to its platelet receptor, impairing the ADP-mediated activation of the glycoprotein GPIIb/IIIa complex. It is proposed that the inhibition involves a defect in the mobilization from the storage sites of the platelet granules to the outer membrane. No direct interference occurs with the GPIIb/IIIa receptor. As the glycoprotein GPIIb/IIIa complex is the major receptor for fibrinogen, its impaired activation prevents fibrinogen binding to platelets and inhibits platelet aggregation. By blocking the amplification of platelet activation by released ADP, platelet aggregation induced by agonists other than ADP is also inhibited by the active metabolite of ticlopidine.

Biological Half-Life · 1 Eintrag

Half-life following a single 250-mg dose is approximately 7.9 hours in subjects 20 to 43 years of age and 12.6 hours in subjects 65 to 76 years of age. With repeated dosing (250 mg twice a day), half-life is about 4 days in subjects 20 to 43 years of age and about 5 days in subjects 65 to 76 years of age.

Metabolism/Metabolites · 2 Einträge

Ticlopidine is metabolized extensively by the liver with only trace amounts of intact drug detected. At least 20 metabolites have been identified.

Zugehörige Reaktionen

21
Reaktionsaufzeichnung erstellen
Reaktionsgleichung von HRID 270639
HRID 270639als Eduktuspto-grants-2008_11
Reaktionsgleichung von HRID 270660
HRID 270660als Produktuspto-grants-2008_11
Reaktionsgleichung von HRID 358816
HRID 358816als Produktuspto-grants-1991_03
Reaktionsgleichung von HRID 358817
HRID 358817als Eduktuspto-grants-1991_03
Reaktionsgleichung von HRID 568893
HRID 568893als Produktuspto-grants-1988_03
Reaktionsgleichung von HRID 568894
HRID 568894als Produktuspto-grants-1988_03
Reaktionsgleichung von HRID 804039
HRID 804039als EduktTest data from https://doi.org/10.1039/C8SC04228D
Reaktionsgleichung von HRID 838067
HRID 838067als ProduktTest data from https://doi.org/10.1039/C8SC04228D
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PubChem CID
5472
DTXSID
DTXSID5023669
ChEMBL
CHEMBL833
ChEBI
CHEBI:9588
UNII
OM90ZUW7M1
EC Number
259-498-5
Nikkaji
J11.390E
1.273 · 1.273±0.06 g/cm3(Predicted)
storage temp.
2 · 2-8°C(protect from light)
Löslichkeit
Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
Aggregatzustand
Solid
pka
7.1 · 7.10±0.20(Predicted)
Farbe
Off-White to Pale Yellow
CAS Datenbank
55142 · 55142-85-3(CAS DataBase Reference)
NIST chemische Informationen
3 · Thieno[3,2-c]pyridine, 5-[(2-chlorophenyl)methyl]-4,5,6,7-tetrahydro-(55142-85-3)
EPA chemische Informationen
3 · Thieno[3,2-c]pyridine, 5-[(2-chlorophenyl)methyl]-4,5,6,7-tetrahydro- (55142-85-3)
Alarmwort
Warnung
Gefahrenhinweise
Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H315

Ticlopidine has known human metabolites that include Thienodihydropyridinium and Ticlopidine S-oxide.

FDA Pharmacological Classification · 5 Einträge

OM90ZUW7M1

TICLOPIDINE

Physiologic Effects [PE] - Decreased Platelet Aggregation

Established Pharmacologic Class [EPC] - Platelet Aggregation Inhibitor

Ticlopidine is a Platelet Aggregation Inhibitor. The physiologic effect of ticlopidine is by means of Decreased Platelet Aggregation.

MeSH Pharmacological Classification · 4 Einträge

Fibrinolysin or agents that convert plasminogen to FIBRINOLYSIN.

Drugs or agents which antagonize or impair any mechanism leading to blood platelet aggregation, whether during the phases of activation and shape change or following the dense-granule release reaction and stimulation of the prostaglandin-thromboxane system.

Compounds that bind to and block the stimulation of PURINERGIC P2Y RECEPTORS. Included under this heading are antagonists for specific P2Y receptor subtypes.

Drugs and compounds which inhibit or antagonize the biosynthesis or actions of CYTOCHROME P-450 CYP2C19.

Absorption, Distribution and Excretion · 4 Einträge

Absorption is greater than 80%. Food increases absorption by approximately 20%.

Ticlopidine is eliminated mostly in the urine (60%) and somewhat in the feces (23%).

The volume of distribution was not quantified.

Ticlopidine clearance was not quantified, but clearance decreases with age.

Cellular LocationsCytoplasm
Metabolite PathwaysTiclopidine Action Pathway

Verwendung und Herstellung

UsesUse (kg; approx.) in Germany (2009): >1000
Use ClassificationPharmaceuticals -> Blood and blood forming organs -> Anticoagulants
Anwendungen · 1 Eintrag

VerwendenTiclopidine suppresses aggregation of thrombocytes and possesses antiaggregant activity. It is believed that its action is connected to its effect on thrombocyte membranes and the reduction in quantity of released adenosine diphosphate and serotonin, which facilitate aggregation of thrombocytes. In wide-ranging clinical trials, ticlopidine presented a number of advantages compared to aspirin.

Vor- und nachgelagerte Produkte

Vorgelagerte Rohstoffe

Lithium tert-butoxide5-(o-Chlorbenzyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridiniumchloridNitroethyleneThiophen-2-carbaldehydNitromethanTosylchloridDiethyletherKaliumtetrahydroboratNatriumhydroxidethylthiolpheneDiisopropyletherButyllithiumNatriumtetrahydroboratThieno[3,2-d]pyrimidine-7-methanamine (9CI)1H-Pyrrolo[3,2-c]pyridine, 6-methyl-(o-Chlorphenyl)acetonitril

Ergänzende Hinweise

DefinitionChEBI: A thienopyridine that is 4,5,6,7-tetrahydrothieno[3,2-c]pyridine in which the hydrogen attached to the nitrogen is replaced by an o-chlorobenzyl group.