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

ID: ALA2281570

PubChem CID: 76308949

Max Phase: Preclinical

Molecular Formula: C31H28N8O3

Molecular Weight: 560.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCc1nc2ccn(Cc3ccc([N+](=O)[O-])cc3)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1

Standard InChI:  InChI=1S/C31H28N8O3/c1-2-3-8-28-32-27-17-18-37(19-21-11-15-24(16-12-21)39(41)42)31(40)29(27)38(28)20-22-9-13-23(14-10-22)25-6-4-5-7-26(25)30-33-35-36-34-30/h4-7,9-18H,2-3,8,19-20H2,1H3,(H,33,34,35,36)

Standard InChI Key:  BVNHPGRWXJWPJF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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M  CHG  2  40   1  42  -1
M  END

Alternative Forms

1. Parent:

   

   ALA2281570

   2-butyl-5-[(4-nitrophenyl)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: 560.62

Molecular Weight (Monoisotopic): 560.2284

AlogP: 5.39

#Rotatable Bonds: 10

Polar Surface Area: 137.42

Molecular Species: ACID

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.23

CX Basic pKa: 1.85

CX LogP: 5.84

CX LogD: 4.24

Aromatic Rings: 6

Heavy Atoms: 42

QED Weighted: 0.18

Np Likeness Score: -1.39

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