SID24395045

ID: ALA1881121

PubChem CID: 16017179

Max Phase: Preclinical

Molecular Formula: C18H16ClFN4O2

Molecular Weight: 374.80

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1ccc(NC(=O)c2nnn(-c3ccc(F)c(Cl)c3)c2C)cc1

Standard InChI:  InChI=1S/C18H16ClFN4O2/c1-3-26-14-7-4-12(5-8-14)21-18(25)17-11(2)24(23-22-17)13-6-9-16(20)15(19)10-13/h4-10H,3H2,1-2H3,(H,21,25)

Standard InChI Key:  SMDUXGBZRUFJMO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.7185   -0.9677    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1475   -0.1427    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4296   -5.2934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6459   -8.8031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1475   -3.4427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8149   -3.9276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5600   -4.7122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5856   -6.1333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4800   -3.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7350   -4.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1475   -2.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2501   -5.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4330   -2.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8619   -2.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4330   -1.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1475   -0.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6954   -3.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8619   -1.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1007   -6.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4362   -7.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2802   -6.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1308   -8.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9513   -8.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7953   -7.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8254   -8.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3405   -9.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0
  2 16  1  0
  3 12  2  0
  4 22  1  0
  4 25  1  0
  5  6  1  0
  5  9  1  0
  5 11  1  0
  6  7  2  0
  7 10  1  0
  8 12  1  0
  8 19  1  0
  9 10  2  0
  9 17  1  0
 10 12  1  0
 11 13  2  0
 11 14  1  0
 13 15  1  0
 14 18  2  0
 15 16  2  0
 16 18  1  0
 19 20  2  0
 19 21  1  0
 20 23  1  0
 21 24  2  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1881121

   1-(3-chloro-4-fluorophenyl)-N-(4-ethoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 374.80

Molecular Weight (Monoisotopic): 374.0946

AlogP: 4.02

#Rotatable Bonds: 5

Polar Surface Area: 69.04

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.30

CX LogD: 4.30

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.73

Np Likeness Score: -2.80

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays