SID87218734

ID: ALA1735969

PubChem CID: 135938587

Max Phase: Preclinical

Molecular Formula: C16H14F3NO2S

Molecular Weight: 341.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(C(=S)NCc2cccc(C(F)(F)F)c2)ccc1O

Standard InChI:  InChI=1S/C16H14F3NO2S/c1-22-14-8-11(5-6-13(14)21)15(23)20-9-10-3-2-4-12(7-10)16(17,18)19/h2-8,21H,9H2,1H3,(H,20,23)

Standard InChI Key:  XHSBTKDQYRHNRU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.5830   -0.0705    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2749    4.0545    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0999    3.2295    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499    3.2295    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2975   -2.9580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8685   -3.7830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1540   -0.0705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2749    2.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2749    3.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8685   -1.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5604    1.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5830   -2.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8685   -0.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5604    1.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5830   -1.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8685   -2.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9894    1.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1540   -1.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1540    0.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1540   -2.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2749    0.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9894    1.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2975   -3.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0
  2  9  1  0
  3  9  1  0
  4  9  1  0
  5 12  1  0
  5 23  1  0
  6 16  1  0
  7 13  1  0
  7 19  1  0
  8  9  1  0
  8 14  1  0
  8 17  2  0
 10 13  1  0
 10 15  1  0
 10 18  2  0
 11 14  2  0
 11 19  1  0
 11 21  1  0
 12 15  2  0
 12 16  1  0
 16 20  2  0
 17 22  1  0
 18 20  1  0
 21 22  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1735969

   ---

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: 341.35

Molecular Weight (Monoisotopic): 341.0697

AlogP: 3.88

#Rotatable Bonds: 4

Polar Surface Area: 41.49

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.29

CX Basic pKa: ┄

CX LogP: 4.08

CX LogD: 4.07

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.83

Np Likeness Score: -0.93

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays