2,3-Dihydro-naphtho[2,3-b][1,4]dithiine-5,10-dione

ID: ALA187347

Chembl Id: CHEMBL187347

Cas Number: 10251-80-6

PubChem CID: 244536

Max Phase: Preclinical

Molecular Formula: C12H8O2S2

Molecular Weight: 248.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1C2=C(SCCS2)C(=O)c2ccccc21

Standard InChI:  InChI=1S/C12H8O2S2/c13-9-7-3-1-2-4-8(7)10(14)12-11(9)15-5-6-16-12/h1-4H,5-6H2

Standard InChI Key:  IVQJELKILULDFK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA187347

   2,3-Dihydronaphtho(2,3-b)(1,4)dithiine-5,10-dione

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: 248.33

Molecular Weight (Monoisotopic): 247.9966

AlogP: 2.76

#Rotatable Bonds: ┄

Polar Surface Area: 34.14

Molecular Species: ┄

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.57

CX LogD: 1.57

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.71

Np Likeness Score: -0.26

References

1. Tandon VK, Yadav DB, Singh RV, Vaish M, Chaturvedi AK, Shukla PK..  (2005)  Synthesis and biological evaluation of novel 1,4-naphthoquinone derivatives as antibacterial and antiviral agents.,  15  (14): [PMID:15950468] [10.1016/j.bmcl.2005.04.075]

2. PubChem BioAssay data set, 

3.  (2013)  Chemical agents for the prevention of inhibition or tumor metastasis, 

Source

Source(3):

• Scientific Literature
• PubChem BioAssays
• Patent Bioactivity Data