Details of the Drug

General Information of Drug (ID: DMWGSP6)

Drug Name
1,1,1-trifluoro-3-(hexylthio)propan-2-one
Synonyms CHEMBL440542; 133311-65-6; 1,1,1-trifluoro-3-hexylsulfanylpropan-2-one; 2-Propanone, 1,1,1-trifluoro-3-(hexylthio)-; ACMC-20muvv; CTK0C0416; DTXSID00434189
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): 0 Molecular Weight (mw) 228.28
Logarithm of the Partition Coefficient (xlogp) 4.1
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C9H15F3OS
IUPAC Name
1,1,1-trifluoro-3-hexylsulfanylpropan-2-one
Canonical SMILES
CCCCCCSCC(=O)C(F)(F)F
InChI
InChI=1S/C9H15F3OS/c1-2-3-4-5-6-14-7-8(13)9(10,11)12/h2-7H2,1H3
InChIKey
JKYLDTTWQQEIHX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10013998
ChEBI ID
CHEMBL440542
CAS Number
133311-65-6
TTD ID
D0Z7WK
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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.