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

ID: ALA2281572

PubChem CID: 76323506

Max Phase: Preclinical

Molecular Formula: C34H33N7O3

Molecular Weight: 587.68

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C34H33N7O3/c1-3-5-10-30-35-29-19-20-40(21-23-13-17-26(18-14-23)34(43)44-4-2)33(42)31(29)41(30)22-24-11-15-25(16-12-24)27-8-6-7-9-28(27)32-36-38-39-37-32/h6-9,11-20H,3-5,10,21-22H2,1-2H3,(H,36,37,38,39)

Standard InChI Key:  LNVZHRWXNYPHRE-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2281572

   ethyl 4-[[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridin-5-yl]methyl]benzoate

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: 587.68

Molecular Weight (Monoisotopic): 587.2645

AlogP: 5.66

#Rotatable Bonds: 11

Polar Surface Area: 120.58

Molecular Species: ACID

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.23

CX Basic pKa: 1.85

CX LogP: 6.26

CX LogD: 4.66

Aromatic Rings: 6

Heavy Atoms: 44

QED Weighted: 0.19

Np Likeness Score: -1.16

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