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

ID: ALA2281653

PubChem CID: 76323514

Max Phase: Preclinical

Molecular Formula: C29H32N8O2

Molecular Weight: 524.63

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C29H32N8O2/c1-5-6-11-24-30-23-16-17-36(28(39)31-29(2,3)4)27(38)25(23)37(24)18-19-12-14-20(15-13-19)21-9-7-8-10-22(21)26-32-34-35-33-26/h7-10,12-17H,5-6,11,18H2,1-4H3,(H,31,39)(H,32,33,34,35)

Standard InChI Key:  PSDZTDQNKXUFSB-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2281653

   N-tert-butyl-2-butyl-4-oxo-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: 524.63

Molecular Weight (Monoisotopic): 524.2648

AlogP: 4.79

#Rotatable Bonds: 7

Polar Surface Area: 123.38

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.23

CX Basic pKa: 1.75

CX LogP: 4.88

CX LogD: 3.28

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.32

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