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

ID: ALA3955764

PubChem CID: 91167010

Max Phase: Preclinical

Molecular Formula: C15H14O4S2

Molecular Weight: 322.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=S1(=O)C=C(c2cccc3ccccc23)S(=O)(=O)CCC1

Standard InChI:  InChI=1S/C15H14O4S2/c16-20(17)9-4-10-21(18,19)15(11-20)14-8-3-6-12-5-1-2-7-13(12)14/h1-3,5-8,11H,4,9-10H2

Standard InChI Key:  KKLTWGURCFBFSG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   12.6645   -4.9576    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1266   -4.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2823   -3.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0104   -3.1522    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.7672   -3.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9787   -4.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4903   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8819   -5.7685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9369   -5.3588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4719   -2.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4992   -2.4882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6196   -3.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7137   -2.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0509   -1.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2940   -2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1999   -2.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8627   -3.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1450   -0.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9018   -0.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5646   -1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4705   -1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  1  7  1  0
  1  8  2  0
  1  9  2  0
  4 10  2  0
  4 11  2  0
  3 12  1  0
 12 13  2  0
 12 17  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 13 21  1  0
 13 14  1  0
 14 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3955764

   2-naphthalen-1-yl-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: 322.41

Molecular Weight (Monoisotopic): 322.0334

AlogP: 2.37

#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: 0.61

CX LogD: 0.61

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.81

Np Likeness Score: -0.38

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