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

ID: ALA4635953

Chembl Id: CHEMBL4635953

PubChem CID: 156014675

Max Phase: Preclinical

Molecular Formula: C19H12N4O4

Molecular Weight: 360.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1ccc(-c2nc3ccccc3n2-c2ccc([N+](=O)[O-])cc2)cc1

Standard InChI:  InChI=1S/C19H12N4O4/c24-22(25)15-7-5-13(6-8-15)19-20-17-3-1-2-4-18(17)21(19)14-9-11-16(12-10-14)23(26)27/h1-12H

Standard InChI Key:  GFOLFDLZAQGZKD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4635953

   ---

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: 360.33

Molecular Weight (Monoisotopic): 360.0859

AlogP: 4.51

#Rotatable Bonds: 4

Polar Surface Area: 104.10

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.19

CX LogP: 5.05

CX LogD: 5.05

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.39

Np Likeness Score: -1.30

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