4-(1-(4-nitrophenyl)-1H-benzo[d]imidazol-2-yl)benzoate

ID: ALA4648287

Chembl Id: CHEMBL4648287

PubChem CID: 156020861

Max Phase: Preclinical

Molecular Formula: C20H13N3O4

Molecular Weight: 359.34

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C20H13N3O4/c24-20(25)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(26)27/h1-12H,(H,24,25)

Standard InChI Key:  GZPTYLZXUIXHTD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4648287

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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: 359.34

Molecular Weight (Monoisotopic): 359.0906

AlogP: 4.30

#Rotatable Bonds: 4

Polar Surface Area: 98.26

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.63

CX Basic pKa: 4.50

CX LogP: 3.96

CX LogD: 1.55

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.43

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