SID87218730

ID: ALA1733159

PubChem CID: 44537703

Max Phase: Preclinical

Molecular Formula: C17H16F3NO2S

Molecular Weight: 355.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(OC)c(C(=S)NCc2ccc(C(F)(F)F)cc2)c1

Standard InChI:  InChI=1S/C17H16F3NO2S/c1-22-13-7-8-15(23-2)14(9-13)16(24)21-10-11-3-5-12(6-4-11)17(18,19)20/h3-9H,10H2,1-2H3,(H,21,24)

Standard InChI Key:  DHXLYFJASXNNQV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
   -1.9099   -0.1183    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0914    2.7692    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9644    3.0712    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894    1.6422    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2335   -1.3558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6244   -3.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4810   -0.1183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955   -1.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4810   -1.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955   -0.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6624    1.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3769    2.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9099   -1.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9099   -2.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2335    1.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4810   -2.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6624    1.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9480    2.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955   -3.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9480    0.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2335    1.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4810    0.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9480   -1.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6244   -3.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0
  2 12  1  0
  3 12  1  0
  4 12  1  0
  5  9  1  0
  5 23  1  0
  6 14  1  0
  6 24  1  0
  7 10  1  0
  7 22  1  0
  8  9  1  0
  8 10  1  0
  8 13  2  0
  9 16  2  0
 11 12  1  0
 11 17  2  0
 11 18  1  0
 13 14  1  0
 14 19  2  0
 15 20  2  0
 15 21  1  0
 15 22  1  0
 16 19  1  0
 17 20  1  0
 18 21  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1733159

   2,5-dimethoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzenecarbothioamide

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: 355.38

Molecular Weight (Monoisotopic): 355.0854

AlogP: 4.19

#Rotatable Bonds: 5

Polar Surface Area: 30.49

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.69

CX Basic pKa: ┄

CX LogP: 4.22

CX LogD: 4.22

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.82

Np Likeness Score: -1.09

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays