5-(2-chlorobenzyl)-6,7-dihydrothieno[3,2-c]pyridin-5-ium

ID: ALA3526247

Chembl Id: CHEMBL3526247

Cas Number: 801319-16-4

PubChem CID: 71314787

Max Phase: Preclinical

Molecular Formula: C14H13ClNS+

Molecular Weight: 262.79

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1ccccc1C[N+]1=Cc2ccsc2CC1

Standard InChI:  InChI=1S/C14H13ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8,10H,5,7,9H2/q+1

Standard InChI Key:  RLTCLQFOWWSHJX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3526247

   Ticlopidine-M5

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 262.79

Molecular Weight (Monoisotopic): 262.0452

AlogP: 3.59

#Rotatable Bonds: 2

Polar Surface Area: 3.01

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.69

CX LogD: 0.69

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.73

Np Likeness Score: -0.68

References

1. Talakad JC, Shah MB, Walker GS, Xiang C, Halpert JR, Dalvie D..  (2011)  Comparison of in vitro metabolism of ticlopidine by human cytochrome P450 2B6 and rabbit cytochrome P450 2B4.,  39  (3): [PMID:21156812] [10.1124/dmd.110.037101]

Source

Source(1):

• Scientific Literature