3-(2,2'-Bithiophen-5-yl)-2-(1H-benzo[d]imidazol-2-yl)acrylonitrile

ID: ALA1933882

Chembl Id: CHEMBL1933882

PubChem CID: 50943150

Max Phase: Preclinical

Molecular Formula: C18H11N3S2

Molecular Weight: 333.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#C/C(=C\c1ccc(-c2cccs2)s1)c1nc2ccccc2[nH]1

Standard InChI:  InChI=1S/C18H11N3S2/c19-11-12(18-20-14-4-1-2-5-15(14)21-18)10-13-7-8-17(23-13)16-6-3-9-22-16/h1-10H,(H,20,21)/b12-10+

Standard InChI Key:  IAQAYKRJOOBBTO-ZRDIBKRKSA-N

Alternative Forms

1. Parent:

   

   ALA1933882

   (E)-2-(1H-benzimidazol-2-yl)-3-(5-thiophen-2-ylthiophen-2-yl)prop-2-enenitrile

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: 333.44

Molecular Weight (Monoisotopic): 333.0394

AlogP: 5.42

#Rotatable Bonds: 3

Polar Surface Area: 52.47

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.51

CX Basic pKa: 3.62

CX LogP: 5.03

CX LogD: 5.03

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.51

Np Likeness Score: -1.83

References

1. Li B, Cardinale SC, Butler MM, Pai R, Nuss JE, Peet NP, Bavari S, Bowlin TL..  (2011)  Time-dependent botulinum neurotoxin serotype A metalloprotease inhibitors.,  19  (24): [PMID:22082667] [10.1016/j.bmc.2011.10.062]

Source

Source(1):

• Scientific Literature