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

ID: ALA3941767

PubChem CID: 9884806

Max Phase: Preclinical

Molecular Formula: C11H11BrO4S2

Molecular Weight: 351.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=S1(=O)C=C(c2ccc(Br)cc2)S(=O)(=O)CCC1

Standard InChI:  InChI=1S/C11H11BrO4S2/c12-10-4-2-9(3-5-10)11-8-17(13,14)6-1-7-18(11,15)16/h2-5,8H,1,6-7H2

Standard InChI Key:  TWIDQZOSSNZKQN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   17.2430   -7.6964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6597   -8.4132    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.0720   -7.6939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2284  -11.0406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2326  -10.2152    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.5128  -10.6243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9193   -8.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4043   -8.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5803   -9.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7245   -9.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0609  -10.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2805   -8.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4161   -7.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7781   -6.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0054   -7.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8747   -8.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5139   -8.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3599   -6.6728    0.0000 Br  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
 15 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3941767

   2-(4-bromophenyl)-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: 351.24

Molecular Weight (Monoisotopic): 349.9282

AlogP: 1.98

#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: 0.39

CX LogD: 0.39

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.78

Np Likeness Score: -0.51

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