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

ID: ALA1766665

Chembl Id: CHEMBL1766665

PubChem CID: 54582042

Max Phase: Preclinical

Molecular Formula: C19H21N3O4

Molecular Weight: 355.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2nc3c(C(=O)NCCCO)cccc3[nH]2)cc1OC

Standard InChI:  InChI=1S/C19H21N3O4/c1-25-15-8-7-12(11-16(15)26-2)18-21-14-6-3-5-13(17(14)22-18)19(24)20-9-4-10-23/h3,5-8,11,23H,4,9-10H2,1-2H3,(H,20,24)(H,21,22)

Standard InChI Key:  RIUNSVLEUPXWBK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1766665

   2-(3,4-dimethoxyphenyl)-N-(3-hydroxypropyl)-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: 355.39

Molecular Weight (Monoisotopic): 355.1532

AlogP: 2.36

#Rotatable Bonds: 7

Polar Surface Area: 96.47

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.37

CX Basic pKa: 4.12

CX LogP: 1.41

CX LogD: 1.41

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.57

Np Likeness Score: -0.69

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