6,7-dihydro-2-(3-trifluoromethylphenyl)-1,4-dithiepin-1,1,4,4-tetraoxide

ID: ALA3932833

PubChem CID: 91055417

Max Phase: Preclinical

Molecular Formula: C12H11F3O4S2

Molecular Weight: 340.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=S1(=O)C=C(c2cccc(C(F)(F)F)c2)S(=O)(=O)CCC1

Standard InChI:  InChI=1S/C12H11F3O4S2/c13-12(14,15)10-4-1-3-9(7-10)11-8-20(16,17)5-2-6-21(11,18)19/h1,3-4,7-8H,2,5-6H2

Standard InChI Key:  AQCXAGCJFXKCHH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
   17.2644   -9.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6809   -9.8066    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.0931   -9.0877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2499  -12.4328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2541  -11.6078    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.5345  -12.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9409  -10.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4251  -10.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6011  -10.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7463  -10.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0820  -11.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3023   -9.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4380   -8.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8002   -8.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0280   -8.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8973   -9.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5362   -9.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9345   -7.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2902   -6.9523    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.7133   -7.1850    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.0689   -6.6578    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
 10  5  1  0
  7 10  2  0
  5  4  2  0
  2  8  1  0
  6  5  2  0
  5 11  1  0
  8  9  1  0
  9 11  1  0
  7  2  1  0
  7 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3932833

   2-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide

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: 340.34

Molecular Weight (Monoisotopic): 340.0051

AlogP: 2.24

#Rotatable Bonds: 1

Polar Surface Area: 68.28

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.50

CX LogD: 0.50

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.79

Np Likeness Score: -0.98

References

1.  (2002)  1,4-dithiin and 1,4-dithiepin-1,1,4,4, tetroxide derivatives useful as antagonists of the human galanin receptor, 

Source

Source(1):

• Patent Bioactivity Data