3-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-2-butyl-N-methyl-4-oxo-N-phenyl-3H-imidazo[4,5-c]pyridine-5(4H)-carboxamide

ID: ALA2281655

PubChem CID: 76316155

Max Phase: Preclinical

Molecular Formula: C32H30N8O2

Molecular Weight: 558.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCc1nc2ccn(C(=O)N(C)c3ccccc3)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1

Standard InChI:  InChI=1S/C32H30N8O2/c1-3-4-14-28-33-27-19-20-39(32(42)38(2)24-10-6-5-7-11-24)31(41)29(27)40(28)21-22-15-17-23(18-16-22)25-12-8-9-13-26(25)30-34-36-37-35-30/h5-13,15-20H,3-4,14,21H2,1-2H3,(H,34,35,36,37)

Standard InChI Key:  GMJHZKGPPGXRKT-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2281655

   2-butyl-N-methyl-4-oxo-N-phenyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridine-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: 558.65

Molecular Weight (Monoisotopic): 558.2492

AlogP: 5.54

#Rotatable Bonds: 8

Polar Surface Area: 114.59

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.23

CX Basic pKa: 1.75

CX LogP: 5.71

CX LogD: 4.11

Aromatic Rings: 6

Heavy Atoms: 42

QED Weighted: 0.26

Np Likeness Score: -1.32

References

1. Sharma MC, Kohli DV.  (2013)  A comprehensive structureactivity analysis 2,3,5-trisubstituted 4,5-dihydro-4-oxo-3H-imidazo [4,5-c] pyridine derivatives as angiotensin II receptor antagonists: using 2D- and 3D-QSAR approach,  22  (2): [10.1007/s00044-012-0040-z]

Source

Source(1):

• Scientific Literature