Details of the Drug

General Information of Drug (ID: DM1Y6L8)

Drug Name
3-(decylthio)-1,1,1-trifluoropropan-2-one
Synonyms 3-decylsulfanyl-1,1,1-trifluoropropan-2-one; CHEMBL270374; 92682-26-3; AC1L4GC5; decyl-thio-trifluoropropanone; CTK5H1583; DTXSID50239101; BDBM50371969; 2-propanone, 3-(decylthio)-1,1,1-trifluoro-
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): 2 Molecular Weight (mw) 284.38
Logarithm of the Partition Coefficient (xlogp) 6.2
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C13H23F3OS
IUPAC Name
3-decylsulfanyl-1,1,1-trifluoropropan-2-one
Canonical SMILES
CCCCCCCCCCSCC(=O)C(F)(F)F
InChI
InChI=1S/C13H23F3OS/c1-2-3-4-5-6-7-8-9-10-18-11-12(17)13(14,15)16/h2-11H2,1H3
InChIKey
PGAJDYUDVRIKCP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
185195
CAS Number
92682-26-3
TTD ID
D0E5CF

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 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
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.