Details of the Drug

General Information of Drug (ID: DM8T2OX)

Drug Name
3-(butylthio)-1,1,1-trifluoropropan-2-one
Synonyms
3-Butylsulfanyl-1,1,1-trifluoropropan-2-one; 34509-08-5; CHEMBL402615; 3-(butylthio)-1,1,1-trifluoropropan-2-one; AC1L4AHE; 3-butylsulfanyl-1,1,1-trifluoro-propan-2-one; CTK1C3366; DTXSID90188068; BDBM50371973
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) 200.22
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C7H11F3OS
IUPAC Name
3-butylsulfanyl-1,1,1-trifluoropropan-2-one
Canonical SMILES
CCCCSCC(=O)C(F)(F)F
InChI
InChI=1S/C7H11F3OS/c1-2-3-4-12-5-6(11)7(8,9)10/h2-5H2,1H3
InChIKey
PEBSSHOGFAFMQB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
182197
ChEBI ID
CHEMBL402615
CAS Number
34509-08-5
TTD ID
D0FO4J
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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]
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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
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.