2-(3,4-Dimethoxyphenyl)-N-(pentan-3-yl)-1H-benzimidazole-4-carboxamide

ID: ALA1766666

Chembl Id: CHEMBL1766666

PubChem CID: 54585891

Max Phase: Preclinical

Molecular Formula: C21H25N3O3

Molecular Weight: 367.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(CC)NC(=O)c1cccc2[nH]c(-c3ccc(OC)c(OC)c3)nc12

Standard InChI:  InChI=1S/C21H25N3O3/c1-5-14(6-2)22-21(25)15-8-7-9-16-19(15)24-20(23-16)13-10-11-17(26-3)18(12-13)27-4/h7-12,14H,5-6H2,1-4H3,(H,22,25)(H,23,24)

Standard InChI Key:  KYBQBEKIPGBGBJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1766666

   2-(3,4-dimethoxyphenyl)-N-pentan-3-yl-1H-benzimidazole-4-carboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 367.45

Molecular Weight (Monoisotopic): 367.1896

AlogP: 4.17

#Rotatable Bonds: 7

Polar Surface Area: 76.24

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.36

CX Basic pKa: 4.12

CX LogP: 3.86

CX LogD: 3.86

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.66

Np Likeness Score: -0.76

References

1. Xue F, Luo X, Ye C, Ye W, Wang Y..  (2011)  Inhibitory properties of 2-substituent-1H-benzimidazole-4-carboxamide derivatives against enteroviruses.,  19  (8): [PMID:21441033] [10.1016/j.bmc.2011.03.007]

Source

Source(1):

• Scientific Literature