3-(4-(1-methyl-1H-imidazol-5-yl)-1H-1,2,3-triazol-1-yl)-N-m-tolylbenzamide

ID: ALA4751970

PubChem CID: 146293961

Max Phase: Preclinical

Molecular Formula: C20H18N6O

Molecular Weight: 358.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc(NC(=O)c2cccc(-n3cc(-c4cncn4C)nn3)c2)c1

Standard InChI:  InChI=1S/C20H18N6O/c1-14-5-3-7-16(9-14)22-20(27)15-6-4-8-17(10-15)26-12-18(23-24-26)19-11-21-13-25(19)2/h3-13H,1-2H3,(H,22,27)

Standard InChI Key:  GMHLDODISHFXDZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   27.1257   -2.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8338   -2.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5434   -2.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5406   -1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8320   -1.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2523   -2.8502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.3390   -3.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1386   -3.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5461   -3.1230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.9983   -2.5167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.4730   -4.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0655   -5.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6133   -5.8916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.3593   -5.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2725   -4.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.8789   -4.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4177   -2.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7103   -2.4445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4170   -3.6709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7090   -4.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0033   -3.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2958   -4.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2947   -4.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0071   -5.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7117   -4.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0093   -6.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4751970

   ---

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: 358.41

Molecular Weight (Monoisotopic): 358.1542

AlogP: 3.23

#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: 3.34

CX LogD: 3.34

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.61

Np Likeness Score: -2.10

References

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

Source

Source(1):

• Patent Bioactivity Data