4-(2-(4-bromophenyl)-1H-benzo[d]imidazol-1-yl)aniline

ID: ALA4649238

Chembl Id: CHEMBL4649238

PubChem CID: 156020776

Max Phase: Preclinical

Molecular Formula: C19H14BrN3

Molecular Weight: 364.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ccc(-n2c(-c3ccc(Br)cc3)nc3ccccc32)cc1

Standard InChI:  InChI=1S/C19H14BrN3/c20-14-7-5-13(6-8-14)19-22-17-3-1-2-4-18(17)23(19)16-11-9-15(21)10-12-16/h1-12H,21H2

Standard InChI Key:  IUINSXKVJWZMBR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4649238

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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: 364.25

Molecular Weight (Monoisotopic): 363.0371

AlogP: 5.04

#Rotatable Bonds: 2

Polar Surface Area: 43.84

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.90

CX LogP: 5.11

CX LogD: 5.10

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.51

Np Likeness Score: -1.21

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