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

ID: ALA3979946

PubChem CID: 9904495

Max Phase: Preclinical

Molecular Formula: C12H14O5S2

Molecular Weight: 302.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(C2=CS(=O)(=O)CCCS2(=O)=O)c1

Standard InChI:  InChI=1S/C12H14O5S2/c1-17-11-5-2-4-10(8-11)12-9-18(13,14)6-3-7-19(12,15)16/h2,4-5,8-9H,3,6-7H2,1H3

Standard InChI Key:  PBOWHTRVXBVZKF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   17.2690   -8.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6858   -8.9170    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.0980   -8.1979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2546  -11.5439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2587  -10.7188    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.5390  -11.1277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9456   -9.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4301   -9.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6062  -10.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7508  -10.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0869  -10.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3067   -8.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4424   -7.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8045   -7.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0321   -7.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9014   -8.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5404   -9.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9389   -6.5892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2943   -6.0620    0.0000 C   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
M  END

Alternative Forms

1. Parent:

   

   ALA3979946

   2-(3-methoxyphenyl)-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: 302.37

Molecular Weight (Monoisotopic): 302.0283

AlogP: 1.23

#Rotatable Bonds: 2

Polar Surface Area: 77.51

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -0.54

CX LogD: -0.54

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.82

Np Likeness Score: -0.54

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