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

ID: ALA2281580

PubChem CID: 76316144

Max Phase: Preclinical

Molecular Formula: C26H26N8O2

Molecular Weight: 482.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCc1nc2ccn(C(=O)N(C)C)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1

Standard InChI:  InChI=1S/C26H26N8O2/c1-4-7-22-27-21-14-15-33(26(36)32(2)3)25(35)23(21)34(22)16-17-10-12-18(13-11-17)19-8-5-6-9-20(19)24-28-30-31-29-24/h5-6,8-15H,4,7,16H2,1-3H3,(H,28,29,30,31)

Standard InChI Key:  AYRWZVZKIYYJOE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    2.6063   -8.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9954  -14.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875  -13.7457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6789  -14.1549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8491  -14.9553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6629  -15.0407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0261  -10.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7332   -9.8885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4004   -8.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274  -11.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  1  1  0
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 15 18  1  0
 19 24  1  0
 24 25  2  0
 25 26  1  0
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 27 28  1  0
 28 24  1  0
  2 29  1  0
 29 30  1  0
  8 31  1  0
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 32 33  1  0
 29 34  2  0
 30 35  1  0
 30 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2281580

   N,N-dimethyl-4-oxo-2-propyl-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: 482.55

Molecular Weight (Monoisotopic): 482.2179

AlogP: 3.58

#Rotatable Bonds: 6

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: 3.61

CX LogD: 2.01

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.40

Np Likeness Score: -1.39

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