4-(1-(4-nitrophenyl)-1H-benzo[d]imidazol-2-yl)benzonitrile

ID: ALA4643879

Chembl Id: CHEMBL4643879

PubChem CID: 156017801

Max Phase: Preclinical

Molecular Formula: C20H12N4O2

Molecular Weight: 340.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(-c2nc3ccccc3n2-c2ccc([N+](=O)[O-])cc2)cc1

Standard InChI:  InChI=1S/C20H12N4O2/c21-13-14-5-7-15(8-6-14)20-22-18-3-1-2-4-19(18)23(20)16-9-11-17(12-10-16)24(25)26/h1-12H

Standard InChI Key:  RDCHXGHEVOPRBI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4643879

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 340.34

Molecular Weight (Monoisotopic): 340.0960

AlogP: 4.47

#Rotatable Bonds: 3

Polar Surface Area: 84.75

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.31

CX LogP: 4.96

CX LogD: 4.96

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.41

Np Likeness Score: -1.76

References

1. García-Aranda MI, Gonzalez-Padilla JE, Gómez-Castro CZ, Gómez-Gómez YM, Rosales-Hernández MC, García-Báez EV, Franco-Hernández MO, Castrejón-Flores JL, Padilla-Martínez II..  (2020)  Anti-inflammatory effect and inhibition of nitric oxide production by targeting COXs and iNOS enzymes with the 1,2-diphenylbenzimidazole pharmacophore.,  28  (9): [PMID:32205045] [10.1016/j.bmc.2020.115427]

Source

Source(1):

• Scientific Literature