2-(1H-benzo[d]imidazol-2-yl)-3-(3-iodo-4-methoxyphenyl)acrylonitrile

ID: ALA1933865

Chembl Id: CHEMBL1933865

PubChem CID: 5941957

Max Phase: Preclinical

Molecular Formula: C17H12IN3O

Molecular Weight: 401.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc1I

Standard InChI:  InChI=1S/C17H12IN3O/c1-22-16-7-6-11(9-13(16)18)8-12(10-19)17-20-14-4-2-3-5-15(14)21-17/h2-9H,1H3,(H,20,21)/b12-8+

Standard InChI Key:  FMGFJOARXWKCIE-XYOKQWHBSA-N

Alternative Forms

1. Parent:

   

   ALA1933865

   (E)-2-(1H-benzimidazol-2-yl)-3-(3-iodo-4-methoxyphenyl)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: 401.21

Molecular Weight (Monoisotopic): 401.0025

AlogP: 4.24

#Rotatable Bonds: 3

Polar Surface Area: 61.70

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.53

CX Basic pKa: 3.64

CX LogP: 4.46

CX LogD: 4.46

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.53

Np Likeness Score: -1.35

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