Details of the Drug-Related molecule(s) Interaction Atlas

General Information of Drug (ID: DMU4EJW)

• Drug Name: 1,1,1-trifluoro-3-(octylthio)propan-2-one Drug Info
• Synonyms: 89820-00-8; 3-Octylthio-1,1,1-trifluoro-2-propanone; CHEMBL89506; 2-Propanone,1,1,1-trifluoro-3-(octylthio)-; 1,1,1-TRIFLUORO-3-(OCTYLTHIO)ACETONE; 3-Octylthio-1,1,1-trifluoropropan-2-one; 2-Propanone, 1,1,1-trifluoro-3-(octylthio)-; 1,1,1-trifluoro-3-(octylsulfanyl)propan-2-one; 3-Otfp; 1,1,1-Trifluoro-3-octylsulfanyl-propan-2-one; OTFP; ACMC-20lqwm; AC1L3SIW; SCHEMBL4224604; CTK5G3533; DTXSID40237914; WMQHRXUKAYSPPK-UHFFFAOYSA-N; ZINC34803731; BDBM50371970; AKOS028111069; DB08612; 1,1,1-Trifluoro-3-(octylsulfanyl)acetone

Indication

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

• Cross-matching ID:
  PubChem CID: 146089
  CAS Number: CAS 89820-00-8
  TTD Drug ID: DMU4EJW

Molecule-Related Drug Atlas

Drug(s) Targeting Fatty acid amide hydrolase (FAAH)

Drug Name	Drug ID	Indication	ICD 11	Highest Status	REF
Propofol	DMB4OLE	Anaesthesia	9A78.6	Approved	[2]
Thiopental	DMGP8AX	Anaesthesia	9A78.6	Approved	[3]
JNJ-42165279	DM72GZO	Anxiety disorder	6B00-6B0Z	Phase 2	[4]
SSR411298	DMGTB2Q	Major depressive disorder	6A70.3	Phase 2	[5]
IW-6118	DMP42W1	Inflammation	1A00-CA43.1	Phase 2	[6]
PF-04457845	DMPRYU1	Liver disease	DB90-BD99	Phase 2	[7]
IPI-940	DMEIM5G	Pain	MG30-MG3Z	Phase 1	[8]
PMID29053063-Compound-11d	DMDRK68	N. A.	N. A.	Patented	[9]
Piperazine carbamic compound 1	DMZSYU4	N. A.	N. A.	Patented	[9]
Piperazine carbamic compound 2	DMMQ0ZO	N. A.	N. A.	Patented	[9]

Drug(s) Targeting Liver carboxylesterase (CES1)

Drug Name	Drug ID	Indication	ICD 11	Highest Status	REF
Cholic Acid	DM7OKQV	Cholelithiasis	DC11	Approved	[10]
PACTIMIBE	DM0NZDT	Arteriosclerosis	BD40	Phase 2/3	[11]
K-604	DMQVN6P	Arteriosclerosis	BD40	Phase 2	[12]
Eldacimibe	DML7WP0	Hyperlipidaemia	5C80	Phase 2	[13]
GR148672X	DM7W6YN	Acute lymphoblastic leukaemia	2A85	Clinical trial	[14]
Avasimibe	DMFG4OM	Peripheral vascular disease	BD4Z	Discontinued in Phase 3	[15]
E-5324	DM562BM	Hyperlipidaemia	5C80	Discontinued in Phase 2	[16]
RP-64477	DMTQ3BS	Hyperlipidaemia	5C80	Discontinued in Phase 2	[17]
CI-976	DMBO28J	Hyperlipidaemia	5C80	Discontinued in Phase 2	[18]
CL-283796	DM7LIDT	Hyperlipidaemia	5C80	Discontinued in Phase 2	[19]

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Fatty acid amide hydrolase (FAAH)	TTDP1UC	NOUNIPROTAC	Inhibitor	[1]
Liver carboxylesterase (CES1)	TTMF541	EST1_HUMAN	Inhibitor	[1]

References

• [1] Influence of sulfur oxidation state and steric bulk upon trifluoromethyl ketone (TFK) binding kinetics to carboxylesterases and fatty acid amide hy... Bioorg Med Chem. 2008 Feb 15;16(4):2114-30.
• [2] Glutamate- and GABA-based CNS therapeutics. Curr Opin Pharmacol. 2006 Feb;6(1):7-17.
• [3] The general anesthetic propofol increases brain N-arachidonylethanolamine (anandamide) content and inhibits fatty acid amide hydrolase. Br J Pharmacol. 2003 Jul;139(5):1005-13.
• [4] Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
• [5] Pharma & Vaccines. Product Development Pipeline. April 29 2009.
• [6] The Discovery and Development of Inhibitors of Fatty Acid Amide Hydrolase (FAAH). Bioorg Med Chem Lett. 2011 August 15; 21(16): 4674-4685.
• [7] Discovery of PF-04457845: A Highly Potent, Orally Bioavailable, and Selective Urea FAAH Inhibitor. ACS Med Chem Lett. 2011 Feb 10;2(2):91-96.
• [8] URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 1400).
• [9] A patent review of Monoacylglycerol Lipase (MAGL) inhibitors (2013-2017).Expert Opin Ther Pat. 2017 Dec;27(12):1341-1351.
• [10] How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
• [11] Novel indoline-based acyl-CoA:cholesterol acyltransferase inhibitor with antiperoxidative activity: improvement of physicochemical properties and b... J Med Chem. 2008 Aug 14;51(15):4823-33.
• [12] A selective ACAT-1 inhibitor, K-604, suppresses fatty streak lesions in fat-fed hamsters without affecting plasma cholesterol levels. Atherosclerosis. 2007 Apr;191(2):290-7.
• [13] Prospects for drug therapy for hyperlipoproteinaemia. Diabete Metab. 1995 Apr;21(2):139-46.
• [14] URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 2592).
• [15] New advances in lipid-modifying therapies for reducing cardiovascular risk. Cardiology. 2002;97(2):59-66.
• [16] Effect of the acyl-CoA:cholesterol acyltransferase inhibitor, E5324, on experimental atherosclerosis in rabbits. Atherosclerosis. 1994 Jun;107(2):187-201.
• [17] RP 64477: a potent inhibitor of acyl-coenzyme A:cholesterol O-acyltransferase with low systemic bioavailability. Biochem Pharmacol. 1996 Feb 23;51(4):413-21.
• [18] Acyl-coenzyme A:cholesterol-acyltransferase (ACAT) inhibitors modulate monocyte adhesion to aortic endothelial cells. Atherosclerosis. 1995 Jan 6;112(1):7-17.
• [19] ACAT inhibitors CL 283,546 and CL 283,796 reduce LDL cholesterol without affecting cholesterol absorption in African green monkeys. J Lipid Res. 1995 Jun;36(6):1199-210.