Details of the Drug

General Information of Drug (ID: DMU4EJW)

• Drug Name: 1,1,1-trifluoro-3-(octylthio)propan-2-one
• 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]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 256.329
  Logarithm of the Partition Coefficient (xlogp); 5.2
  Rotatable Bond Count (rotbonds); 9
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C11H19F3OS
  IUPAC Name: 1,1,1-trifluoro-3-octylsulfanylpropan-2-one
  Canonical SMILES: CCCCCCCCSCC(=O)C(F)(F)F
  InChI: 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
• Cross-matching ID:
  PubChem CID: 146089
  CAS Number: 89820-00-8
  DrugBank ID: DB08612
  TTD ID: D0Q3GH

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]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Fatty acid amide hydrolase (FAAH)	DTT	NO-GeName	2.65E-01	0.02	0.1

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.