Details of the Drug

General Information of Drug (ID: DMJ0ZMT)

Drug Name
1,1,1-trifluoro-3-(hexylsulfinyl)propan-2-one
Synonyms CHEMBL155396; 1,1,1-trifluoro-3-(hexane-1-sulfinyl)propane-2-one; 479669-33-5
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) 244.28
Logarithm of the Partition Coefficient (xlogp) 2.6
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C9H15F3O2S
IUPAC Name
1,1,1-trifluoro-3-hexylsulfinylpropan-2-one
Canonical SMILES
CCCCCCS(=O)CC(=O)C(F)(F)F
InChI
InChI=1S/C9H15F3O2S/c1-2-3-4-5-6-15(14)7-8(13)9(10,11)12/h2-7H2,1H3
InChIKey
LSJUTEXGKKBNFU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11010182
TTD ID
D0F7NU

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Liver carboxylesterase (CES1) TTMF541 EST1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Liver carboxylesterase (CES1) DTT CES1 3.82E-08 1.86 1.9
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.