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

ID: ALA2281581

PubChem CID: 76308950

Max Phase: Preclinical

Molecular Formula: C25H24N8O2

Molecular Weight: 468.52

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H24N8O2/c1-4-21-26-20-13-14-32(25(35)31(2)3)24(34)22(20)33(21)15-16-9-11-17(12-10-16)18-7-5-6-8-19(18)23-27-29-30-28-23/h5-14H,4,15H2,1-3H3,(H,27,28,29,30)

Standard InChI Key:  DPEABJVYRKFMOR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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  8 31  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA2281581

   2-ethyl-N,N-dimethyl-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: 468.52

Molecular Weight (Monoisotopic): 468.2022

AlogP: 3.19

#Rotatable Bonds: 5

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: 3.16

CX LogD: 1.56

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.42

Np Likeness Score: -1.45

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