4,4'-(1H-benzo[d]imidazole-1,2-diyl)dianiline

ID: ALA4640459

Chembl Id: CHEMBL4640459

PubChem CID: 156015921

Max Phase: Preclinical

Molecular Formula: C19H16N4

Molecular Weight: 300.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ccc(-c2nc3ccccc3n2-c2ccc(N)cc2)cc1

Standard InChI:  InChI=1S/C19H16N4/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,20-21H2

Standard InChI Key:  XJZVQYHVUAKCDH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4640459

   ---

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: 300.37

Molecular Weight (Monoisotopic): 300.1375

AlogP: 3.86

#Rotatable Bonds: 2

Polar Surface Area: 69.86

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.00

CX LogP: 3.51

CX LogD: 3.51

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.55

Np Likeness Score: -1.04

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