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

ID: ALA4637729

Chembl Id: CHEMBL4637729

PubChem CID: 139061764

Max Phase: Preclinical

Molecular Formula: C19H12BrN3O2

Molecular Weight: 394.23

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1ccc(-n2c(-c3ccc(Br)cc3)nc3ccccc32)cc1

Standard InChI:  InChI=1S/C19H12BrN3O2/c20-14-7-5-13(6-8-14)19-21-17-3-1-2-4-18(17)22(19)15-9-11-16(12-10-15)23(24)25/h1-12H

Standard InChI Key:  VIBKTZQTBZTEMV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4637729

   ---

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: 394.23

Molecular Weight (Monoisotopic): 393.0113

AlogP: 5.36

#Rotatable Bonds: 3

Polar Surface Area: 60.96

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.34

CX LogP: 5.87

CX LogD: 5.87

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.35

Np Likeness Score: -1.56

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