N-(3,4-Dimethoxy)benzyl-1-[2'-(1H-tetrazol-5-yl)-1,1'-biphenyl-4-yl]methyl-4-methyl-2-n-propyl-1H-benzimidazole-6-carboxamide

ID: ALA2058858

Chembl Id: CHEMBL2058858

PubChem CID: 70688503

Max Phase: Preclinical

Molecular Formula: C35H35N7O3

Molecular Weight: 601.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCc1nc2c(C)cc(C(=O)NCc3ccc(OC)c(OC)c3)cc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1

Standard InChI:  InChI=1S/C35H35N7O3/c1-5-8-32-37-33-22(2)17-26(35(43)36-20-24-13-16-30(44-3)31(18-24)45-4)19-29(33)42(32)21-23-11-14-25(15-12-23)27-9-6-7-10-28(27)34-38-40-41-39-34/h6-7,9-19H,5,8,20-21H2,1-4H3,(H,36,43)(H,38,39,40,41)

Standard InChI Key:  XTUYUCGJCJNQCG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2058858

   N-[(3,4-dimethoxyphenyl)methyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-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: 601.71

Molecular Weight (Monoisotopic): 601.2801

AlogP: 6.14

#Rotatable Bonds: 11

Polar Surface Area: 119.84

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.22

CX Basic pKa: 5.71

CX LogP: 4.92

CX LogD: 4.79

Aromatic Rings: 6

Heavy Atoms: 45

QED Weighted: 0.18

Np Likeness Score: -1.32

References

1. Zhang J, Wang JL, Zhou ZM, Li ZH, Xue WZ, Xu D, Hao LP, Han XF, Fei F, Liu T, Liang AH..  (2012)  Design, synthesis and biological activity of 6-substituted carbamoyl benzimidazoles as new nonpeptidic angiotensin II AT₁ receptor antagonists.,  20  (14): [PMID:22727371] [10.1016/j.bmc.2012.05.056]

Source

Source(1):

• Scientific Literature