Details of the Drug

General Information of Drug (ID: DMW6CQV)

Drug Name
1,1,1-trifluorododecan-2-one
Synonyms 1,1,1-trifluorododecan-2-one; CHEMBL86668; 26902-72-7; 2-Dodecanone, 1,1,1-trifluoro-; AC1L424F; 1,1,1-Trifluoro-2-dodecanone; BDBM50371959
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) 238.29
Logarithm of the Partition Coefficient (xlogp) 5.7
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C12H21F3O
IUPAC Name
1,1,1-trifluorododecan-2-one
Canonical SMILES
CCCCCCCCCCC(=O)C(F)(F)F
InChI
InChI=1S/C12H21F3O/c1-2-3-4-5-6-7-8-9-10-11(16)12(13,14)15/h2-10H2,1H3
InChIKey
YXTBWTOMSMZIMA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
176445
ChEBI ID
CHEMBL86668
CAS Number
26902-72-7
TTD ID
D0I7FF
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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.