1-(4-chlorobenzyl)-5-(4-methyl-5-phenyl-1H-imidazol-2-yl)-1H-pyrazole

ID: ALA4520445

PubChem CID: 142499511

Max Phase: Preclinical

Molecular Formula: C20H17ClN4

Molecular Weight: 348.84

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc(-c2ccnn2Cc2ccc(Cl)cc2)[nH]c1-c1ccccc1

Standard InChI:  InChI=1S/C20H17ClN4/c1-14-19(16-5-3-2-4-6-16)24-20(23-14)18-11-12-22-25(18)13-15-7-9-17(21)10-8-15/h2-12H,13H2,1H3,(H,23,24)

Standard InChI Key:  VUYMXKCILHCBQS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
   30.8580  -14.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2991  -14.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7832  -13.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0209  -13.8260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0659  -14.6419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.3344  -13.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6073  -13.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9217  -13.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1951  -13.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1540  -14.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8455  -14.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5693  -14.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4273  -14.8731    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   30.9927  -12.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7538  -12.4458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.7090  -11.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9191  -11.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4758  -12.1068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.6242  -10.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3428  -11.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1049  -11.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7383  -10.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6087  -10.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8402   -9.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2100  -10.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 10 13  1  0
  3 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
 17 19  1  0
 16 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4520445

   ---

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: 348.84

Molecular Weight (Monoisotopic): 348.1142

AlogP: 4.95

#Rotatable Bonds: 4

Polar Surface Area: 46.50

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.28

CX Basic pKa: 5.12

CX LogP: 4.25

CX LogD: 4.25

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.57

Np Likeness Score: -1.55

References

1.  (2018)  Compositions and methods for treating g protein coupled receptor mediated conditions, 

Source

Source(1):

• Patent Bioactivity Data