Details of the Drug

General Information of Drug (ID: DMB5U3P)

Drug Name
1,1,1-trifluoroheptadecan-2-one
Synonyms
PACOCF3; 1,1,1-trifluoroheptadecan-2-one; 141022-99-3; palmityl trifluoromethyl ketone; Palmitoyl Trifluoromethyl Ketone; CHEMBL99344; 1,1,1-Trifluoro-2-heptadecanone; SR-01000597566; Tocris-1460; AC1L1IOS; AC1Q4I4P; SCHEMBL4653611; Pentadecyl trifluoromethyl ketone; CTK4C2431; C17H31F3O; DTXSID00274441; MAHYXYTYTLCTQD-UHFFFAOYSA-N; MolPort-003-983-793; HMS3649G09; 1,1,1-Trifluoroheptadecen-2-one; HMS3267L18; ZINC8036041; IN1174; BS0141; HSCI1_000022; BDBM50085494; 1974AH; 1,1,1-Trifluoro-2-heptadecanone #; AKOS017343267
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) 308.4
Logarithm of the Partition Coefficient (xlogp) 8.5
Rotatable Bond Count (rotbonds) 14
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C17H31F3O
IUPAC Name
1,1,1-trifluoroheptadecan-2-one
Canonical SMILES
CCCCCCCCCCCCCCCC(=O)C(F)(F)F
InChI
InChI=1S/C17H31F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(21)17(18,19)20/h2-15H2,1H3
InChIKey
MAHYXYTYTLCTQD-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
4670
CAS Number
141022-99-3
TTD ID
D0R3AA
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cytosolic phospholipase A2 (GIVA cPLA2) TTT1JVS PA24A_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Synthesis of polyfluoro ketones for selective inhibition of human phospholipase A2 enzymes. J Med Chem. 2008 Dec 25;51(24):8027-37.