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

ID: ALA42287

PubChem CID: 10482664

Max Phase: Preclinical

Molecular Formula: C31H28ClN7O

Molecular Weight: 550.07

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCc1nc2ccn(Cc3ccc(Cl)cc3)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1

Standard InChI:  InChI=1S/C31H28ClN7O/c1-2-3-8-28-33-27-17-18-38(19-21-11-15-24(32)16-12-21)31(40)29(27)39(28)20-22-9-13-23(14-10-22)25-6-4-5-7-26(25)30-34-36-37-35-30/h4-7,9-18H,2-3,8,19-20H2,1H3,(H,34,35,36,37)

Standard InChI Key:  KKEZJPJXBCCERR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA42287

   2-butyl-5-[(4-chlorophenyl)methyl]-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: 550.07

Molecular Weight (Monoisotopic): 549.2044

AlogP: 6.14

#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: 7.32

CX LogD: 6.05

Aromatic Rings: 6

Heavy Atoms: 40

QED Weighted: 0.23

Np Likeness Score: -1.20

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