3-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-N,N,2-triethyl-4-oxo-3H-imidazo[4,5-c]pyridine-5(4H)-carboxamide

ID: ALA2281650

PubChem CID: 76316153

Max Phase: Preclinical

Molecular Formula: C27H28N8O2

Molecular Weight: 496.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1nc2ccn(C(=O)N(CC)CC)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1

Standard InChI:  InChI=1S/C27H28N8O2/c1-4-23-28-22-15-16-34(27(37)33(5-2)6-3)26(36)24(22)35(23)17-18-11-13-19(14-12-18)20-9-7-8-10-21(20)25-29-31-32-30-25/h7-16H,4-6,17H2,1-3H3,(H,29,30,31,32)

Standard InChI Key:  PBBPKZKNOYZUMC-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2281650

   N,N,2-triethyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridine-5-carboxamide

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: 496.58

Molecular Weight (Monoisotopic): 496.2335

AlogP: 3.97

#Rotatable Bonds: 7

Polar Surface Area: 114.59

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.23

CX Basic pKa: 1.78

CX LogP: 3.87

CX LogD: 2.27

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.36

Np Likeness Score: -1.46

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