3-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-2-butyl-4-oxo-3H-imidazo[4,5-c]pyridine-5(4H)-carboxylic acid

ID: ALA2281577

PubChem CID: 76334335

Max Phase: Preclinical

Molecular Formula: C25H23N7O3

Molecular Weight: 469.51

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H23N7O3/c1-2-3-8-21-26-20-13-14-31(25(34)35)24(33)22(20)32(21)15-16-9-11-17(12-10-16)18-6-4-5-7-19(18)23-27-29-30-28-23/h4-7,9-14H,2-3,8,15H2,1H3,(H,34,35)(H,27,28,29,30)

Standard InChI Key:  XIUMRTPFNAJQDH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   20.6300   -2.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 29  1  0
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  8 31  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA2281577

   2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridine-5-carboxylic acid

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: 469.51

Molecular Weight (Monoisotopic): 469.1862

AlogP: 3.96

#Rotatable Bonds: 7

Polar Surface Area: 131.58

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.14

CX Basic pKa: 1.71

CX LogP: 4.19

CX LogD: -0.64

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.37

Np Likeness Score: -1.17

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