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
CAS Number
16302-98-0
TTD ID
D0S4EI

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.