General Information of the Compound
Compound ID
CP0066212
Compound Name
CAS_55142-85-3
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Synonyms
5-((2-Chlorophenyl)methyl)-4,5,6,7-tetrahydrothieno(3,2-c)pyridine
5-(2-Chlorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
5-[(2-chlorophenyl)methyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
5-[(2-chlorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
PCR 5332
Ticlid
Ticlid (TN)
Ticlopidin-Puren
Ticlopidin-Puren (TN)
Ticlopidina
Ticlopidina [INN-Spanish]
Ticlopidine
Ticlopidine (INN)
Ticlopidine [INN:BAN]
Ticlopidinum
Ticlopidinum [INN-Latin]
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Structure
Formula
C14H14ClNS
Molecular Weight
263.793
Canonical SMILES
Clc1ccccc1CN1CCc2sccc2C1
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InChI
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
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InChIKey
PHWBOXQYWZNQIN-UHFFFAOYSA-N
CAS
55142-85-3
Physicochemical Property
logP
3.9598
Rotatable Bonds
2
Heavy Atom Count
17
Polar Areas
3.24
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
17

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 5472
SID: 15197138
ChEMBL ID
CHEMBL833
DrugBank ID
DB00208
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01049, Cytochrome P450 2C19
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4
 Cell Line Info 
Trichoplusia ni (Cabbage looper)  1
1
IC50 = 667.8 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 3300 nM
2 Ki = 87000 nM
3 Potency = 39.8 nM
Protein ID: PT00817, Cytochrome P450 2D6
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4
 Cell Line Info 
Trichoplusia ni (Cabbage looper)  1
1
IC50 = 6292.8 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 Potency = 398.1 nM
Clinical Information about the Compound
Drug 1 ( Ticlopidine )
Drug Name Ticlopidine
Indication
Stroke
Approved
Target(s)
Platelet-activating factor receptor (PTAFR)
 Target Info 
Modulator