(S)-N-(2-phenylpropyl)-1-[2'-(1H-tetrazol-5-yl)-1,1'-biphenyl-4-yl]methyl-4-methyl-2-(methylthio)-1H-benzimidazole-6-carboxamide

ID: ALA3736346

PubChem CID: 127035249

Max Phase: Preclinical

Molecular Formula: C33H31N7OS

Molecular Weight: 573.73

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CSc1nc2c(C)cc(C(=O)NC[C@@H](C)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1

Standard InChI:  InChI=1S/C33H31N7OS/c1-21-17-26(32(41)34-19-22(2)24-9-5-4-6-10-24)18-29-30(21)35-33(42-3)40(29)20-23-13-15-25(16-14-23)27-11-7-8-12-28(27)31-36-38-39-37-31/h4-18,22H,19-20H2,1-3H3,(H,34,41)(H,36,37,38,39)/t22-/m1/s1

Standard InChI Key:  IBZARWXGSLQAJM-JOCHJYFZSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3736346

   ---

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: 573.73

Molecular Weight (Monoisotopic): 573.2311

AlogP: 6.50

#Rotatable Bonds: 9

Polar Surface Area: 101.38

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.26

CX Basic pKa: 3.78

CX LogP: 7.07

CX LogD: 5.81

Aromatic Rings: 6

Heavy Atoms: 42

QED Weighted: 0.19

Np Likeness Score: -1.50

References

1. 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