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

ID: ALA45102

PubChem CID: 10430907

Max Phase: Preclinical

Molecular Formula: C22H19N7O

Molecular Weight: 397.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1nc2ccnc(O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1

Standard InChI:  InChI=1S/C22H19N7O/c1-2-19-24-18-11-12-23-22(30)20(18)29(19)13-14-7-9-15(10-8-14)16-5-3-4-6-17(16)21-25-27-28-26-21/h3-12H,2,13H2,1H3,(H,23,30)(H,25,26,27,28)

Standard InChI Key:  AAIHSHZCQFBIQU-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA45102

   2-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5H-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: 397.44

Molecular Weight (Monoisotopic): 397.1651

AlogP: 3.59

#Rotatable Bonds: 5

Polar Surface Area: 105.40

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.85

CX Basic pKa: 4.20

CX LogP: 4.76

CX LogD: 3.61

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.47

Np Likeness Score: -1.16

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