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

ID: ALA1766671

Chembl Id: CHEMBL1766671

PubChem CID: 54583987

Max Phase: Preclinical

Molecular Formula: C22H27N3O4

Molecular Weight: 397.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(CC)NC(=O)c1cccc2[nH]c(-c3ccc(OC)c(OC)c3OC)nc12

Standard InChI:  InChI=1S/C22H27N3O4/c1-6-13(7-2)23-22(26)14-9-8-10-16-18(14)25-21(24-16)15-11-12-17(27-3)20(29-5)19(15)28-4/h8-13H,6-7H2,1-5H3,(H,23,26)(H,24,25)

Standard InChI Key:  JJMAOFGNNKVSTP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1766671

   N-pentan-3-yl-2-(2,3,4-trimethoxyphenyl)-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: 397.48

Molecular Weight (Monoisotopic): 397.2002

AlogP: 4.17

#Rotatable Bonds: 8

Polar Surface Area: 85.47

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.05

CX Basic pKa: 3.82

CX LogP: 3.70

CX LogD: 3.70

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.60

Np Likeness Score: -0.49

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