Details of the Drug

General Information of Drug (ID: DMK0VFS)

Drug Name
dithiipin-1,1,4,4-tetroxide analogue 7
Synonyms dithiipin-1,1,4,4-tetroxide analogue 7; GTPL6124; CHEMBL3906195; 2-(4-methylphenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide; 2-(4-Methylphenyl)-6,7-dihydro-5H-1,4-dithiepin 1,1,4,4-tetraoxide
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 286.4
Logarithm of the Partition Coefficient (xlogp) 1.1
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C12H14O4S2
IUPAC Name
2-(4-methylphenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide
Canonical SMILES
CC1=CC=C(C=C1)C2=CS(=O)(=O)CCCS2(=O)=O
InChI
InChI=1S/C12H14O4S2/c1-10-3-5-11(6-4-10)12-9-17(13,14)7-2-8-18(12,15)16/h3-6,9H,2,7-8H2,1H3
InChIKey
KZYCUCAZAITGMW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9947811
ChEBI ID
CHEMBL3906195
TTD ID
D0Z8CP
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Galanin receptor (GAL-R) TTOPAY7 GALR1_HUMAN ; GALR2_HUMAN ; GALR3_HUMAN Antagonist [2]
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References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 6124).
2 2,3-Dihydro-dithiin and -dithiepine-1,1,4,4-tetroxides: small molecule non-peptide antagonists of the human galanin hGAL-1 receptor. Bioorg Med Chem. 2000 Jun;8(6):1383-91.