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

ID: ALA3958445

PubChem CID: 9799171

Max Phase: Preclinical

Molecular Formula: C17H16O5S2

Molecular Weight: 364.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=S1(=O)C=C(c2ccc(Oc3ccccc3)cc2)S(=O)(=O)CCC1

Standard InChI:  InChI=1S/C17H16O5S2/c18-23(19)11-4-12-24(20,21)17(13-23)14-7-9-16(10-8-14)22-15-5-2-1-3-6-15/h1-3,5-10,13H,4,11-12H2

Standard InChI Key:  SMZPMKLLNJSJSF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   20.0853  -31.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0895  -30.5909    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.3723  -31.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1636  -28.0186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5191  -28.7893    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.9124  -28.0193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7751  -29.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2624  -29.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5820  -29.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4408  -29.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9181  -30.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1365  -28.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1295  -27.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4111  -27.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6992  -27.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7102  -28.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4293  -29.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9793  -27.4016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2690  -27.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5504  -27.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8405  -27.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8495  -28.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5744  -29.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2813  -28.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  5  4  2  0
  6  5  2  0
  7  5  1  0
  5  8  1  0
  7  9  2  0
  8 10  1  0
  9  2  1  0
 10 11  1  0
  2 11  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
  7 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
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 23 24  2  0
 24 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3958445

   2-(4-phenoxyphenyl)-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: 364.44

Molecular Weight (Monoisotopic): 364.0439

AlogP: 3.01

#Rotatable Bonds: 3

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: 1.12

CX LogD: 1.12

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.84

Np Likeness Score: -0.44

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