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

ID: ALA42397

PubChem CID: 9806554

Max Phase: Preclinical

Molecular Formula: C31H29N7O

Molecular Weight: 515.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCc1nc2ccn(Cc3ccccc3)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1

Standard InChI:  InChI=1S/C31H29N7O/c1-2-3-13-28-32-27-18-19-37(20-22-9-5-4-6-10-22)31(39)29(27)38(28)21-23-14-16-24(17-15-23)25-11-7-8-12-26(25)30-33-35-36-34-30/h4-12,14-19H,2-3,13,20-21H2,1H3,(H,33,34,35,36)

Standard InChI Key:  ABXPQQANEFDOLU-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA42397

   5-benzyl-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: 515.62

Molecular Weight (Monoisotopic): 515.2434

AlogP: 5.48

#Rotatable Bonds: 9

Polar Surface Area: 94.28

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.85

CX Basic pKa: 1.85

CX LogP: 6.75

CX LogD: 5.49

Aromatic Rings: 6

Heavy Atoms: 39

QED Weighted: 0.28

Np Likeness Score: -1.07

References

1. Mederski WW, Dorsch D, Bokel HH, Beier N, Lues I, Schelling P..  (1994)  Non-peptide angiotensin II receptor antagonists: synthesis and biological activity of a series of novel 4,5-dihydro-4-oxo-3H-imidazo[4,5-c]pyridine derivatives.,  37  (11): [PMID:8201597] [10.1021/jm00037a014]

2. 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