N,N'-((1H-benzo[d]imidazole-1,2-diyl)bis(4,1-phenylene))diacetamide

ID: ALA4634648

Chembl Id: CHEMBL4634648

PubChem CID: 156013814

Max Phase: Preclinical

Molecular Formula: C23H20N4O2

Molecular Weight: 384.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1ccc(-c2nc3ccccc3n2-c2ccc(NC(C)=O)cc2)cc1

Standard InChI:  InChI=1S/C23H20N4O2/c1-15(28)24-18-9-7-17(8-10-18)23-26-21-5-3-4-6-22(21)27(23)20-13-11-19(12-14-20)25-16(2)29/h3-14H,1-2H3,(H,24,28)(H,25,29)

Standard InChI Key:  UPDKAEQBEWKMDM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4634648

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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: 384.44

Molecular Weight (Monoisotopic): 384.1586

AlogP: 4.61

#Rotatable Bonds: 4

Polar Surface Area: 76.02

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.97

CX Basic pKa: 4.37

CX LogP: 3.64

CX LogD: 3.64

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.54

Np Likeness Score: -1.22

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