Details of the Drug

General Information of Drug (ID: DMMOE40)

Drug Name
3-(Prop-2-Ene-1-Sulfinyl)-Propene-1-Thiol
Synonyms 3-(prop-2-ene-1-sulfinyl)-propene-1-thiol; AJ3; DB02895; (1E)-3-[(R)-prop-2-ene-1-sulfinyl]prop-1-ene-1-thiol
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) 162.3
Logarithm of the Partition Coefficient (xlogp) 0.7
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C6H10OS2
IUPAC Name
(E)-3-[(R)-prop-2-enylsulfinyl]prop-1-ene-1-thiol
Canonical SMILES
C=CC[S@@](=O)C/C=C/S
InChI
InChI=1S/C6H10OS2/c1-2-5-9(7)6-3-4-8/h2-4,8H,1,5-6H2/b4-3+/t9-/m1/s1
InChIKey
HSVQDVSVQIMRSS-CDAZIORVSA-N
Cross-matching ID
PubChem CID
9543424
DrugBank ID
DB02895
TTD ID
D0W4IK

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Glutathione reductase (GR) TTEP6RV GSHR_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.