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

ID: ALA4751520

PubChem CID: 146294019

Max Phase: Preclinical

Molecular Formula: C19H15ClN6O

Molecular Weight: 378.82

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1cncc1-c1cn(-c2cccc(C(=O)Nc3cccc(Cl)c3)c2)nn1

Standard InChI:  InChI=1S/C19H15ClN6O/c1-25-12-21-10-18(25)17-11-26(24-23-17)16-7-2-4-13(8-16)19(27)22-15-6-3-5-14(20)9-15/h2-12H,1H3,(H,22,27)

Standard InChI Key:  LKJCXELXJGTDQD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    5.8840  -18.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8829  -19.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5909  -19.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3006  -19.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2977  -18.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5891  -17.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0094  -19.4541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0962  -20.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8958  -20.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3033  -19.7269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7554  -19.1206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2301  -21.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8227  -21.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3704  -22.4955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1165  -22.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0297  -21.3493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6361  -20.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1748  -19.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4674  -19.0483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1742  -20.2747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4662  -20.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7605  -20.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0530  -20.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0519  -21.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7642  -21.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4689  -21.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7665  -22.7224    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
  4  7  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
  9 12  1  0
 16 17  1  0
  2 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
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 24 25  1  0
 25 26  2  0
 26 21  1  0
 25 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4751520

   ---

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: 378.82

Molecular Weight (Monoisotopic): 378.0996

AlogP: 3.57

#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: 3.43

CX LogD: 3.43

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.59

Np Likeness Score: -2.18

References

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

Source

Source(1):

• Patent Bioactivity Data