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

ID: ALA2281579

PubChem CID: 76327082

Max Phase: Preclinical

Molecular Formula: C27H28N8O2

Molecular Weight: 496.58

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H28N8O2/c1-4-5-10-23-28-22-15-16-34(27(37)33(2)3)26(36)24(22)35(23)17-18-11-13-19(14-12-18)20-8-6-7-9-21(20)25-29-31-32-30-25/h6-9,11-16H,4-5,10,17H2,1-3H3,(H,29,30,31,32)

Standard InChI Key:  WZAMLFVPDWZIST-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   33.1473   -2.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.3724   -0.9918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   32.3704   -2.3129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   33.7531   -4.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0056   -4.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   33.2426   -6.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6347   -5.9163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.9261   -6.3256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.0963   -7.1260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.9101   -7.2113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.2734   -2.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9805   -2.0591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.0742   -1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6666   -0.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8494   -0.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4419   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2747   -3.2860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 15 18  1  0
 19 24  1  0
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 26 27  2  0
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 28 24  1  0
  2 29  1  0
 29 30  1  0
  8 31  1  0
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 32 33  1  0
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 29 35  2  0
 30 36  1  0
 30 37  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2281579

   2-butyl-N,N-dimethyl-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: 496.58

Molecular Weight (Monoisotopic): 496.2335

AlogP: 3.97

#Rotatable Bonds: 7

Polar Surface Area: 114.59

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.23

CX Basic pKa: 1.75

CX LogP: 4.05

CX LogD: 2.45

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.36

Np Likeness Score: -1.35

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