General Information of Drug (ID: DMV70YA)

Drug Name
(Z)-5-Hexylidene-2-thioxothiazolidin-4-one
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) 215.3
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C9H13NOS2
IUPAC Name
5-[(Z)-hex-1-enyl]-4-hydroxy-3H-1,3-thiazole-2-thione
Canonical SMILES
CCCC/C=C\\C1=C(NC(=S)S1)O
InChI
InChI=1S/C9H13NOS2/c1-2-3-4-5-6-7-8(11)10-9(12)13-7/h5-6,11H,2-4H2,1H3,(H,10,12)/b6-5-
InChIKey
NRLPFFHZVUFORL-WAYWQWQTSA-N
Cross-matching ID
PubChem CID
91934930
TTD ID
D0A5CN

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Arylamine N-acetyltransferase (NAT) TT1K6Q4 ARY1_HUMAN ; ARY2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Selective small molecule inhibitors of the potential breast cancer marker, human arylamine N-acetyltransferase 1, and its murine homologue, mouse a... Bioorg Med Chem. 2009 Jan 15;17(2):905-18.