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

ID: ALA2281567

PubChem CID: 76316142

Max Phase: Preclinical

Molecular Formula: C28H25N7OS

Molecular Weight: 507.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCc1nc2ccn(-c3cccs3)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1

Standard InChI:  InChI=1S/C28H25N7OS/c1-2-3-9-24-29-23-15-16-34(25-10-6-17-37-25)28(36)26(23)35(24)18-19-11-13-20(14-12-19)21-7-4-5-8-22(21)27-30-32-33-31-27/h4-8,10-17H,2-3,9,18H2,1H3,(H,30,31,32,33)

Standard InChI Key:  LINVQEDPWSEFTL-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2281567

   2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-thiophen-2-ylimidazo[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: 507.62

Molecular Weight (Monoisotopic): 507.1841

AlogP: 5.49

#Rotatable Bonds: 8

Polar Surface Area: 94.28

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.23

CX Basic pKa: 1.62

CX LogP: 5.78

CX LogD: 4.18

Aromatic Rings: 6

Heavy Atoms: 37

QED Weighted: 0.29

Np Likeness Score: -1.47

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