Details of the Drug

General Information of Drug (ID: DMDUC2X)

Drug Name
S-benzyl phenylmethanesulfinothioate
Synonyms
S-benzyl phenylmethanesulfinothioate; CHEMBL1224167; 16302-98-0; S-benzyl phenylmethanethiosulfinate; Benzenemethanesulfinothioic acid, S-(phenylmethyl) ester; petivericin; benzylsulfinylsulfanylmethylbenzene; Benzyl(benzylthio) sulfoxide; SCHEMBL10391146; CTK0E6161; DTXSID90437280; BDBM50325648; S-benzyl phenylmethanesulfinothioate (Petivericin)
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) 262.4
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C14H14OS2
IUPAC Name
benzylsulfinylsulfanylmethylbenzene
Canonical SMILES
C1=CC=C(C=C1)CSS(=O)CC2=CC=CC=C2
InChI
InChI=1S/C14H14OS2/c15-17(12-14-9-5-2-6-10-14)16-11-13-7-3-1-4-8-13/h1-10H,11-12H2
InChIKey
VUJONJHZKSZFSA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10244468
ChEBI ID
CHEMBL1224167
CAS Number
16302-98-0
TTD ID
D0S4EI
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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.