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

ID: ALA2281651

PubChem CID: 76308957

Max Phase: Preclinical

Molecular Formula: C34H39N9O3

Molecular Weight: 621.75

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCc1nc2ccn(C(=O)N3CCCC3C(=O)N(CC)CC)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1

Standard InChI:  InChI=1S/C34H39N9O3/c1-4-7-14-29-35-27-19-21-42(34(46)41-20-10-13-28(41)32(44)40(5-2)6-3)33(45)30(27)43(29)22-23-15-17-24(18-16-23)25-11-8-9-12-26(25)31-36-38-39-37-31/h8-9,11-12,15-19,21,28H,4-7,10,13-14,20,22H2,1-3H3,(H,36,37,38,39)

Standard InChI Key:  AHDGRHLDNRNODR-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2281651

   1-[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridine-5-carbonyl]-N,N-diethylpyrrolidine-2-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: 621.75

Molecular Weight (Monoisotopic): 621.3176

AlogP: 4.74

#Rotatable Bonds: 10

Polar Surface Area: 134.90

Molecular Species: ACID

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.23

CX Basic pKa: 1.75

CX LogP: 4.50

CX LogD: 2.90

Aromatic Rings: 5

Heavy Atoms: 46

QED Weighted: 0.24

Np Likeness Score: -1.32

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