1-(4-nitrophenyl)-2-phenyl-1H-benzo[d]imidazole

ID: ALA4644152

Chembl Id: CHEMBL4644152

PubChem CID: 13095076

Max Phase: Preclinical

Molecular Formula: C19H13N3O2

Molecular Weight: 315.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1ccc(-n2c(-c3ccccc3)nc3ccccc32)cc1

Standard InChI:  InChI=1S/C19H13N3O2/c23-22(24)16-12-10-15(11-13-16)21-18-9-5-4-8-17(18)20-19(21)14-6-2-1-3-7-14/h1-13H

Standard InChI Key:  QPJZSPXXBOCUAZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4644152

   1-(4-Nitrophenyl)-2-phenylbenzimidazole

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: 315.33

Molecular Weight (Monoisotopic): 315.1008

AlogP: 4.60

#Rotatable Bonds: 3

Polar Surface Area: 60.96

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.34

CX LogP: 5.11

CX LogD: 5.11

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.41

Np Likeness Score: -1.49

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