4'-[[4-Methyl-6-(2-(2',5'-dimethoxy)phenethylamino)carboxyl-2-propyl-1H-benzimidazolyl]methyl]-2-biphenyl carboxylic acid

ID: ALA1945010

Chembl Id: CHEMBL1945010

PubChem CID: 57380647

Max Phase: Preclinical

Molecular Formula: C36H37N3O5

Molecular Weight: 591.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCc1nc2c(C)cc(C(=O)NCCc3cc(OC)ccc3OC)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1

Standard InChI:  InChI=1S/C36H37N3O5/c1-5-8-33-38-34-23(2)19-27(35(40)37-18-17-26-20-28(43-3)15-16-32(26)44-4)21-31(34)39(33)22-24-11-13-25(14-12-24)29-9-6-7-10-30(29)36(41)42/h6-7,9-16,19-21H,5,8,17-18,22H2,1-4H3,(H,37,40)(H,41,42)

Standard InChI Key:  VOOYDDCVNCKBLQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1945010

   2-[4-[[6-[2-(2,5-Dimethoxyphenyl)ethylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

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: 591.71

Molecular Weight (Monoisotopic): 591.2733

AlogP: 6.70

#Rotatable Bonds: 12

Polar Surface Area: 102.68

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.68

CX Basic pKa: 5.70

CX LogP: 5.49

CX LogD: 4.02

Aromatic Rings: 5

Heavy Atoms: 44

QED Weighted: 0.17

Np Likeness Score: -0.95

References

1. Wang JL, Zhang J, Zhou ZM, Li ZH, Xue WZ, Xu D, Hao LP, Han XF, Fei F, Liu T, Liang AH..  (2012)  Design, synthesis and biological evaluation of 6-substituted aminocarbonyl benzimidazole derivatives as nonpeptidic angiotensin II AT1 receptor antagonists.,  49  [PMID:22309912] [10.1016/j.ejmech.2012.01.009]

Source

Source(1):

• Scientific Literature