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

ID: ALA4755970

PubChem CID: 146293968

Max Phase: Preclinical

Molecular Formula: C21H17F3N6O2

Molecular Weight: 442.40

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C21H17F3N6O2/c1-13-6-7-14(20(31)26-15-4-3-5-16(9-15)32-21(22,23)24)8-18(13)30-11-17(27-28-30)19-10-25-12-29(19)2/h3-12H,1-2H3,(H,26,31)

Standard InChI Key:  QWPCZUKJTQIWDU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   16.8047  -16.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8035  -17.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5116  -18.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2212  -17.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2184  -16.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5098  -16.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9301  -18.1911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0168  -19.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8164  -19.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2239  -18.4640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6761  -17.8576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   19.7433  -20.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2911  -21.2325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0371  -20.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9503  -20.0864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5567  -19.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0955  -18.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3881  -17.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0948  -19.0118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3868  -19.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6811  -19.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9736  -19.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9725  -20.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6849  -20.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3895  -20.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6871  -21.4595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9246  -16.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9805  -21.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9828  -22.6872    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3970  -21.2841    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.1865  -22.0765    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
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  6  1  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
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  4  7  1  0
 12 13  2  0
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 15 16  1  0
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  9 12  1  0
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  2 18  1  0
 18 19  2  0
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 20 21  1  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
 27 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4755970

   ---

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: 442.40

Molecular Weight (Monoisotopic): 442.1365

AlogP: 4.13

#Rotatable Bonds: 5

Polar Surface Area: 86.86

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.29

CX LogP: 4.77

CX LogD: 4.77

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.50

Np Likeness Score: -1.89

References

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

Source

Source(1):

• Patent Bioactivity Data