SID17386192

ID: ALA1600415

PubChem CID: 4744972

Max Phase: Preclinical

Molecular Formula: C18H16ClN3S

Molecular Weight: 341.87

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-n2c(S)nnc2C2CC2c2ccc(Cl)cc2)cc1

Standard InChI:  InChI=1S/C18H16ClN3S/c1-11-2-8-14(9-3-11)22-17(20-21-18(22)23)16-10-15(16)12-4-6-13(19)7-5-12/h2-9,15-16H,10H2,1H3,(H,21,23)

Standard InChI Key:  RHXMARFAJZENTK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.7498   -3.0575    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6232    2.0690    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8532    0.6169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1880    0.6169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9331    1.4015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5206   -0.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1081   -1.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5206    0.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9331   -1.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3936   -1.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1081    1.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685    0.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6792   -1.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3936   -2.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4555    0.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8970   -0.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0353   -1.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6792   -3.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    0.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1124   -0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0353   -2.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5007   -0.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853   -0.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0
  2 11  1  0
  3  8  1  0
  3 11  1  0
  3 12  1  0
  4  5  1  0
  4  8  2  0
  5 11  2  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  7  9  1  0
  7 10  1  0
 10 13  2  0
 10 14  1  0
 12 15  2  0
 12 16  1  0
 13 17  1  0
 14 18  2  0
 15 19  1  0
 16 20  2  0
 17 21  2  0
 18 21  1  0
 19 22  2  0
 20 22  1  0
 22 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1600415

   3-[2-(4-chlorophenyl)cyclopropyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione

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: 341.87

Molecular Weight (Monoisotopic): 341.0753

AlogP: 4.79

#Rotatable Bonds: 3

Polar Surface Area: 30.71

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.64

CX Basic pKa: 1.74

CX LogP: 4.99

CX LogD: 4.81

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.69

Np Likeness Score: -1.39

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays