Details of the Drug

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

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.