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

ID: ALA2281568

PubChem CID: 76319863

Max Phase: Preclinical

Molecular Formula: C31H28BrN7O

Molecular Weight: 594.52

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C31H28BrN7O/c1-2-3-8-28-33-27-17-18-38(19-21-11-15-24(32)16-12-21)31(40)29(27)39(28)20-22-9-13-23(14-10-22)25-6-4-5-7-26(25)30-34-36-37-35-30/h4-7,9-18H,2-3,8,19-20H2,1H3,(H,34,35,36,37)

Standard InChI Key:  BNWWGRNEVVQGLC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    1.4924  -18.0744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4905  -19.3955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9753  -20.3705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0462  -23.4082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164  -24.2086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302  -24.2939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3935  -19.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1005  -19.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1943  -18.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0331  -18.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8056  -19.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2178  -17.9119    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
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  2 29  1  0
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  8 31  1  0
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 32 33  1  0
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 30 35  2  0
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 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 30  1  0
 37 40  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2281568

   5-[(4-bromophenyl)methyl]-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridin-4-one

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: 594.52

Molecular Weight (Monoisotopic): 593.1539

AlogP: 6.25

#Rotatable Bonds: 9

Polar Surface Area: 94.28

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.23

CX Basic pKa: 1.85

CX LogP: 6.66

CX LogD: 5.06

Aromatic Rings: 6

Heavy Atoms: 40

QED Weighted: 0.21

Np Likeness Score: -1.27

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