Details of the Drug

General Information of Drug (ID: DM5U1M8)

Drug Name

(Z)-5-Decylidene-2-thioxothiazolidin-4-one

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

271.4

Logarithm of the Partition Coefficient (xlogp)

5.4

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C13H21NOS2
IUPAC Name: 5-[(Z)-dec-1-enyl]-4-hydroxy-3H-1,3-thiazole-2-thione
Canonical SMILES: CCCCCCCC/C=C\\C1=C(NC(=S)S1)O
InChI: InChI=1S/C13H21NOS2/c1-2-3-4-5-6-7-8-9-10-11-12(15)14-13(16)17-11/h9-10,15H,2-8H2,1H3,(H,14,16)/b10-9-
InChIKey: PVHZHDOPGHHBGQ-KTKRTIGZSA-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]

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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.