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

ID: ALA2281654

PubChem CID: 76323515

Max Phase: Preclinical

Molecular Formula: C31H28N8O2

Molecular Weight: 544.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCc1nc2ccn(C(=O)Nc3ccccc3)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1

Standard InChI:  InChI=1S/C31H28N8O2/c1-2-3-13-27-33-26-18-19-38(31(41)32-23-9-5-4-6-10-23)30(40)28(26)39(27)20-21-14-16-22(17-15-21)24-11-7-8-12-25(24)29-34-36-37-35-29/h4-12,14-19H,2-3,13,20H2,1H3,(H,32,41)(H,34,35,36,37)

Standard InChI Key:  GLXIKKZOKSIUOH-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2281654

   2-butyl-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: 544.62

Molecular Weight (Monoisotopic): 544.2335

AlogP: 5.52

#Rotatable Bonds: 8

Polar Surface Area: 123.38

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.23

CX Basic pKa: 1.75

CX LogP: 5.84

CX LogD: 4.24

Aromatic Rings: 6

Heavy Atoms: 41

QED Weighted: 0.26

Np Likeness Score: -1.37

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