3-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-5-benzoyl-2-butyl-3H-imidazo[4,5-c]pyridin-4(5H)-one

ID: ALA2281574

PubChem CID: 76323507

Max Phase: Preclinical

Molecular Formula: C31H27N7O2

Molecular Weight: 529.60

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C31H27N7O2/c1-2-3-13-27-32-26-18-19-37(30(39)23-9-5-4-6-10-23)31(40)28(26)38(27)20-21-14-16-22(17-15-21)24-11-7-8-12-25(24)29-33-35-36-34-29/h4-12,14-19H,2-3,13,20H2,1H3,(H,33,34,35,36)

Standard InChI Key:  BCUZAXMZCJSYJE-UHFFFAOYSA-N

Molfile:  

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   24.9604  -32.2154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7742  -32.3007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1374  -27.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA2281574

   5-benzoyl-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridin-4-one

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: 529.60

Molecular Weight (Monoisotopic): 529.2226

AlogP: 5.12

#Rotatable Bonds: 8

Polar Surface Area: 111.35

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.23

CX Basic pKa: 1.76

CX LogP: 5.79

CX LogD: 4.19

Aromatic Rings: 6

Heavy Atoms: 40

QED Weighted: 0.29

Np Likeness Score: -1.23

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