SID87218725

ID: ALA1733162

PubChem CID: 44537698

Max Phase: Preclinical

Molecular Formula: C23H27F4NS

Molecular Weight: 425.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1cc(C(=S)NCc2ccc(F)c(C(F)(F)F)c2)cc(C(C)(C)C)c1

Standard InChI:  InChI=1S/C23H27F4NS/c1-21(2,3)16-10-15(11-17(12-16)22(4,5)6)20(29)28-13-14-7-8-19(24)18(9-14)23(25,26)27/h7-12H,13H2,1-6H3,(H,28,29)

Standard InChI Key:  USUIVANRBBDKHF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 29 30  0  0  0  0  0  0  0  0999 V2000
   -1.4806    0.8063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6628   -3.7312    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3609   -2.6042    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641   -4.0332    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4806   -4.1437    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7661   -0.4312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6628    2.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3773    0.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0516    0.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7661   -2.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6628    2.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0918    0.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3773    1.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0516   -3.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0516    1.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6628    0.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4806   -3.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7661    0.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4806   -1.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7661   -2.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1951   -2.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1951   -2.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4806   -0.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6628    3.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4878    2.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1622    2.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8062   -0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6793   -0.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5043    1.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0
  2 14  1  0
  3 14  1  0
  4 14  1  0
  5 17  1  0
  6 18  1  0
  6 23  1  0
  7 11  1  0
  7 13  2  0
  7 15  1  0
  8 12  1  0
  8 13  1  0
  8 16  2  0
  9 15  2  0
  9 16  1  0
  9 18  1  0
 10 14  1  0
 10 17  2  0
 10 20  1  0
 11 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 12 29  1  0
 17 21  1  0
 19 20  2  0
 19 22  1  0
 19 23  1  0
 21 22  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1733162

   3,5-ditert-butyl-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: 425.54

Molecular Weight (Monoisotopic): 425.1800

AlogP: 6.90

#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: 13.08

CX Basic pKa: ┄

CX LogP: 7.77

CX LogD: 7.77

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.42

Np Likeness Score: -1.27

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays