Drug General Information
Drug ID	D0Q3GH
Former ID	DNC008158
Drug Name	1,1,1-trifluoro-3-(octylthio)propan-2-one
Drug Type	Small molecular drug
Indication	Discovery agent		Investigative	[529157]
Structure		Download 2D MOL 3D MOL
Formula	C11H19F3OS
Canonical SMILES	CCCCCCCCSCC(=O)C(F)(F)F
InChI	1S/C11H19F3OS/c1-2-3-4-5-6-7-8-16-9-10(15)11(12,13)14/h2-9H2,1H3
InChIKey	WMQHRXUKAYSPPK-UHFFFAOYSA-N
PubChem Compound ID	146089
Target and Pathway
Target(s)	Liver carboxylesterase	Target Info	Inhibitor	[529157]
	Fatty-acid amide hydrolase	Target Info	Inhibitor	[529157]
BioCyc Pathway	Anandamide degradation
KEGG Pathway	Drug metabolism - other enzymes
	Metabolic pathwayshsa04723:Retrograde endocannabinoid signaling
PANTHER Pathway	Anandamide degradation
Pathway Interaction Database	E2F transcription factor network
WikiPathways	NRF2 pathway
	Nuclear Receptors Meta-Pathway
	Heroin metabolism
	Irinotecan Pathway
	Fluoropyrimidine Activity
	Phase I biotransformations, non P450
References
Ref 529157	Bioorg Med Chem. 2008 Feb 15;16(4):2114-30. Epub 2007 Nov 26.Influence of sulfur oxidation state and steric bulk upon trifluoromethyl ketone (TFK) binding kinetics to carboxylesterases and fatty acid amide hydrolase (FAAH).
Ref 529157	Bioorg Med Chem. 2008 Feb 15;16(4):2114-30. Epub 2007 Nov 26.Influence of sulfur oxidation state and steric bulk upon trifluoromethyl ketone (TFK) binding kinetics to carboxylesterases and fatty acid amide hydrolase (FAAH).

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