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

ID: ALA2058860

Chembl Id: CHEMBL2058860

PubChem CID: 70682146

Max Phase: Preclinical

Molecular Formula: C35H35N7O

Molecular Weight: 569.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCc1nc2c(C)cc(C(=O)NCC(C)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1

Standard InChI:  InChI=1S/C35H35N7O/c1-4-10-32-37-33-23(2)19-28(35(43)36-21-24(3)26-11-6-5-7-12-26)20-31(33)42(32)22-25-15-17-27(18-16-25)29-13-8-9-14-30(29)34-38-40-41-39-34/h5-9,11-20,24H,4,10,21-22H2,1-3H3,(H,36,43)(H,38,39,40,41)

Standard InChI Key:  SESMVBDEQODYAX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2058860

   7-methyl-N-(2-phenylpropyl)-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: 569.71

Molecular Weight (Monoisotopic): 569.2903

AlogP: 6.73

#Rotatable Bonds: 10

Polar Surface Area: 101.38

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.22

CX Basic pKa: 5.72

CX LogP: 5.89

CX LogD: 5.76

Aromatic Rings: 6

Heavy Atoms: 43

QED Weighted: 0.19

Np Likeness Score: -1.37

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]

2. Han XF, He X, Wang M, Xu D, Hao LP, Liang AH, Zhang J, Zhou ZM..  (2015)  Discovery of novel, potent and low-toxicity angiotensin II receptor type 1 (AT1) blockers: Design, synthesis and biological evaluation of 6-substituted aminocarbonyl benzimidazoles with a chiral center.,  103  [PMID:26397395] [10.1016/j.ejmech.2015.09.010]

Source

Source(1):

• Scientific Literature