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

ID: ALA2281575

PubChem CID: 76330744

Max Phase: Preclinical

Molecular Formula: C29H31N7O2

Molecular Weight: 509.61

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C29H31N7O2/c1-5-6-11-24-30-23-16-17-35(28(38)29(2,3)4)27(37)25(23)36(24)18-19-12-14-20(15-13-19)21-9-7-8-10-22(21)26-31-33-34-32-26/h7-10,12-17H,5-6,11,18H2,1-4H3,(H,31,32,33,34)

Standard InChI Key:  FGWGRHGAVGEPLG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    2.9588   -7.6240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  8 31  1  0
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 29 37  2  0
 30 38  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2281575

   2-butyl-5-(2,2-dimethylpropanoyl)-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: 509.61

Molecular Weight (Monoisotopic): 509.2539

AlogP: 5.12

#Rotatable Bonds: 7

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: 1.77

CX LogP: 5.74

CX LogD: 4.14

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.33

Np Likeness Score: -1.29

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