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
Structure
3D MOL 2D MOL
#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
ChEBI ID
CHEMBL89506
CAS Number
89820-00-8
UNII
7OYG5MD7P9
DrugBank ID
DB08612
TTD ID
D0Q3GH
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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]
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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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

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.