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]
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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
TTD ID: D0Z8CP

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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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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.