N-(4-(2-(4-bromophenyl)-1H-benzo[d]imidazol-1-yl)phenyl)acetamide

ID: ALA4648760

Chembl Id: CHEMBL4648760

PubChem CID: 156021439

Max Phase: Preclinical

Molecular Formula: C21H16BrN3O

Molecular Weight: 406.28

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C21H16BrN3O/c1-14(26)23-17-10-12-18(13-11-17)25-20-5-3-2-4-19(20)24-21(25)15-6-8-16(22)9-7-15/h2-13H,1H3,(H,23,26)

Standard InChI Key:  USNXEFRENDHLTC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4648760

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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: 406.28

Molecular Weight (Monoisotopic): 405.0477

AlogP: 5.41

#Rotatable Bonds: 3

Polar Surface Area: 46.92

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.35

CX LogP: 5.17

CX LogD: 5.17

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.49

Np Likeness Score: -1.52

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