Details of the Drug

General Information of Drug (ID: DMODS9A)

Drug Name
S-hexyl hexane-1-sulfinothioate
Synonyms S-hexyl hexane-1-sulfinothioate; CHEMBL1224171; 131904-37-5; BDBM50325651; Hexane-1-thiosulfinic acid S-hexyl ester
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 250.5
Logarithm of the Partition Coefficient (xlogp) 4.5
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C12H26OS2
IUPAC Name
1-hexylsulfinylsulfanylhexane
Canonical SMILES
CCCCCCSS(=O)CCCCCC
InChI
InChI=1S/C12H26OS2/c1-3-5-7-9-11-14-15(13)12-10-8-6-4-2/h3-12H2,1-2H3
InChIKey
FBPVGCZBKKKGRF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
14849212
TTD ID
D0D0JU

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cysteine protease (CYP) TT2SUAQ NOUNIPROTAC Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Allicin and derivates are cysteine protease inhibitors with antiparasitic activity. Bioorg Med Chem Lett. 2010 Sep 15;20(18):5541-3.