N-(3-chlorophenyl)-4-methyl-3-(4-(1-methyl-1H-imidazol-5-yl)-1H-1,2,3-triazol-1-yl)benzamide

ID: ALA4764882

PubChem CID: 146293967

Max Phase: Preclinical

Molecular Formula: C20H17ClN6O

Molecular Weight: 392.85

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(=O)Nc2cccc(Cl)c2)cc1-n1cc(-c2cncn2C)nn1

Standard InChI:  InChI=1S/C20H17ClN6O/c1-13-6-7-14(20(28)23-16-5-3-4-15(21)9-16)8-18(13)27-11-17(24-25-27)19-10-22-12-26(19)2/h3-12H,1-2H3,(H,23,28)

Standard InChI Key:  DILPMEWMDRKMEE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   16.4279  -11.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1360  -11.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8456  -11.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8428  -10.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1342   -9.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5545  -11.4142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6412  -12.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4408  -12.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8483  -11.6870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3005  -11.0807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7752  -13.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3677  -13.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9155  -14.4556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6616  -14.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5747  -13.3095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1811  -12.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7199  -11.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0125  -11.0085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7193  -12.2349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0112  -12.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3056  -12.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5980  -12.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5969  -13.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3093  -13.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0139  -13.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3115  -14.6826    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.5490   -9.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 23  1  0
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 24 25  1  0
 25 26  2  0
 26 21  1  0
 25 27  1  0
  5 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4764882

   ---

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: 392.85

Molecular Weight (Monoisotopic): 392.1152

AlogP: 3.88

#Rotatable Bonds: 4

Polar Surface Area: 77.63

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.29

CX LogP: 3.95

CX LogD: 3.94

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.57

Np Likeness Score: -2.04

References

1.  (2020)  Triazole benzamide derivatives as gpr142 agonists, 

Source

Source(1):

• Patent Bioactivity Data