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

ID: ALA2281583

PubChem CID: 76316145

Max Phase: Preclinical

Molecular Formula: C29H32N8O2

Molecular Weight: 524.63

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C29H32N8O2/c1-4-7-12-25-30-24-17-18-36(29(39)35(5-2)6-3)28(38)26(24)37(25)19-20-13-15-21(16-14-20)22-10-8-9-11-23(22)27-31-33-34-32-27/h8-11,13-18H,4-7,12,19H2,1-3H3,(H,31,32,33,34)

Standard InChI Key:  UADAKUBGKZSBRB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   24.8992  -15.9321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA2281583

   2-butyl-N,N-diethyl-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: 524.63

Molecular Weight (Monoisotopic): 524.2648

AlogP: 4.75

#Rotatable Bonds: 9

Polar Surface Area: 114.59

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.23

CX Basic pKa: 1.75

CX LogP: 4.76

CX LogD: 3.16

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.30

Np Likeness Score: -1.37

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