Details of the Drug

General Information of Drug (ID: DM4CEQP)

Drug Name
1,1,1-Trifluoro-tridecan-2-one
Synonyms 1,1,1-trifluorotridecan-2-one; CHEMBL90308; 86571-23-5; 1,1,1-Trifluoro-tridecan-2-one; CTK2I3319; DTXSID20571888; 2-Tridecanone, 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): 1 Molecular Weight (mw) 252.32
Logarithm of the Partition Coefficient (xlogp) 6.3
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C13H23F3O
IUPAC Name
1,1,1-trifluorotridecan-2-one
Canonical SMILES
CCCCCCCCCCCC(=O)C(F)(F)F
InChI
InChI=1S/C13H23F3O/c1-2-3-4-5-6-7-8-9-10-11-12(17)13(14,15)16/h2-11H2,1H3
InChIKey
ZSPZNVMNSATHGF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
15353606
ChEBI ID
CHEMBL90308
CAS Number
86571-23-5
TTD ID
D04PMA
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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]
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 Discovery of a potent, selective, and efficacious class of reversible alpha-ketoheterocycle inhibitors of fatty acid amide hydrolase effective as a... J Med Chem. 2005 Mar 24;48(6):1849-56.