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

ID: ALA2281656

PubChem CID: 76334344

Max Phase: Preclinical

Molecular Formula: C37H32N8O2

Molecular Weight: 620.72

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C37H32N8O2/c1-2-3-18-33-38-32-23-24-43(37(47)45(28-12-6-4-7-13-28)29-14-8-5-9-15-29)36(46)34(32)44(33)25-26-19-21-27(22-20-26)30-16-10-11-17-31(30)35-39-41-42-40-35/h4-17,19-24H,2-3,18,25H2,1H3,(H,39,40,41,42)

Standard InChI Key:  IQVSORZMXLQCSZ-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2281656

   2-butyl-4-oxo-N,N-diphenyl-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: 620.72

Molecular Weight (Monoisotopic): 620.2648

AlogP: 7.24

#Rotatable Bonds: 9

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: 7.37

CX LogD: 5.77

Aromatic Rings: 7

Heavy Atoms: 47

QED Weighted: 0.18

Np Likeness Score: -1.13

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