Details of the Drug

General Information of Drug (ID: DMFTLY9)

Drug Name
S-propyl propane-1-sulfinothioate
Synonyms
s-propyl propane-1-sulfinothioate; 1948-52-3; 1-Propanesulfinothioic acid, S-propyl ester; S-Propyl 1-propanesulfinothioate; S-Propyl propane-1-thiosulphinate; CHEMBL1224166; S-Propyl propane-1-thiosulfinate; 1-propylsulfinylsulfanylpropane; EINECS 217-755-9; NSC 23131; dipropyl thiosulfinate; propyl propylthiosulfinate; AC1L2MLV; AC1Q6YQN; Propyl(propylthio) sulfoxide; S-propyl propanethiosulfinate; SCHEMBL7033573; CHEBI:91021; CTK4E1637; XPRZAEWSYWTDSQ-UHFFFAOYSA-N; NSC23131; NSC-23131; BDBM50325647; S-Propyl 1-propanesulfinoth
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): 0 Molecular Weight (mw) 166.3
Logarithm of the Partition Coefficient (xlogp) 1.6
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C6H14OS2
IUPAC Name
1-propylsulfinylsulfanylpropane
Canonical SMILES
CCCSS(=O)CCC
InChI
InChI=1S/C6H14OS2/c1-3-5-8-9(7)6-4-2/h3-6H2,1-2H3
InChIKey
XPRZAEWSYWTDSQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
74761
ChEBI ID
CHEBI:91021
CAS Number
1948-52-3
TTD ID
D0V7LZ

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.