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

ID: ALA2281652

PubChem CID: 76316154

Max Phase: Preclinical

Molecular Formula: C32H35N9O3

Molecular Weight: 593.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1nc2ccn(C(=O)N3CCCC3C(=O)N(CC)CC)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1

Standard InChI:  InChI=1S/C32H35N9O3/c1-4-27-33-25-17-19-40(32(44)39-18-9-12-26(39)30(42)38(5-2)6-3)31(43)28(25)41(27)20-21-13-15-22(16-14-21)23-10-7-8-11-24(23)29-34-36-37-35-29/h7-8,10-11,13-17,19,26H,4-6,9,12,18,20H2,1-3H3,(H,34,35,36,37)

Standard InChI Key:  CIFOYQONHPSYSM-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2281652

   N,N-diethyl-1-[2-ethyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridine-5-carbonyl]pyrrolidine-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: 593.69

Molecular Weight (Monoisotopic): 593.2863

AlogP: 3.96

#Rotatable Bonds: 8

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: 1.78

CX LogP: 3.61

CX LogD: 2.01

Aromatic Rings: 5

Heavy Atoms: 44

QED Weighted: 0.29

Np Likeness Score: -1.40

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