1-((2'-(2H-tetrazol-5-yl)biphenyl-4-yl)methyl)-4-chloro-2-propyl-1H-imidazole-5-carboxylic acid

ID: ALA4761399

PubChem CID: 9823584

Max Phase: Preclinical

Molecular Formula: C21H19ClN6O2

Molecular Weight: 422.88

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1

Standard InChI:  InChI=1S/C21H19ClN6O2/c1-2-5-17-23-19(22)18(21(29)30)28(17)12-13-8-10-14(11-9-13)15-6-3-4-7-16(15)20-24-26-27-25-20/h3-4,6-11H,2,5,12H2,1H3,(H,29,30)(H,24,25,26,27)

Standard InChI Key:  FWAXAMHMBJMAOD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    8.9244  -11.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9215  -10.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2062  -10.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6314  -10.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7656   -8.4499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3410   -7.1809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0901   -7.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6906   -7.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8570   -6.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1660   -7.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1978   -9.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8638   -9.2118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6065   -8.4279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7815   -8.4304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5290   -9.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6486   -6.5076    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.2107   -8.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3894   -9.0099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8189   -7.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  1  0
 20 21  2  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 22  1  0
  6 22  1  0
 20 27  1  0
 28 29  1  0
 28 30  2  0
 21 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4761399

   4-Chloro-2-propyl-1-[[2'-(tetrazol-5-yl)biphenyl-4-yl]methyl]imidazole-5-carboxylic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 422.88

Molecular Weight (Monoisotopic): 422.1258

AlogP: 4.08

#Rotatable Bonds: 7

Polar Surface Area: 109.58

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.43

CX Basic pKa: 2.02

CX LogP: 4.61

CX LogD: 0.24

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.46

Np Likeness Score: -1.15

References

1. Foster H,Wilson C,Philippou H,Foster R.  (2020)  Progress toward a Glycoprotein VI Modulator for the Treatment of Thrombosis.,  63  (21): [PMID:32463237] [10.1021/acs.jmedchem.0c00262]

Source

Source(1):

• Scientific Literature