SID87218724

ID: ALA1730959

PubChem CID: 44537697

Max Phase: Preclinical

Molecular Formula: C15H10BrF4NS

Molecular Weight: 392.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1ccc(CNC(=S)c2ccc(Br)cc2)cc1C(F)(F)F

Standard InChI:  InChI=1S/C15H10BrF4NS/c16-11-4-2-10(3-5-11)14(22)21-8-9-1-6-13(17)12(7-9)15(18,19)20/h1-7H,8H2,(H,21,22)

Standard InChI Key:  DAZMUGLKYBGQTI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -1.3980   -3.9183    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1125   -0.2058    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454    3.9192    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5704    3.0942    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0796    3.0942    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1744    2.2692    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6835   -0.2058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454    2.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454    3.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599    1.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309    1.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309    1.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599    1.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454    0.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6835    0.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3980   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3980   -0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6835   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1125   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3980   -3.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6835   -2.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1125   -2.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0
  2 17  2  0
  3  9  1  0
  4  9  1  0
  5  9  1  0
  6 10  1  0
  7 15  1  0
  7 17  1  0
  8  9  1  0
  8 10  2  0
  8 11  1  0
 10 13  1  0
 11 12  2  0
 12 14  1  0
 12 15  1  0
 13 14  2  0
 16 17  1  0
 16 18  2  0
 16 19  1  0
 18 21  1  0
 19 22  2  0
 20 21  2  0
 20 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1730959

   4-bromo-N-[[4-fluoro-3-(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: 392.22

Molecular Weight (Monoisotopic): 390.9653

AlogP: 5.07

#Rotatable Bonds: 3

Polar Surface Area: 12.03

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.27

CX Basic pKa: ┄

CX LogP: 5.45

CX LogD: 5.45

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.58

Np Likeness Score: -1.65

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays