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]
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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

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]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Insulin (INS)	OTZ85PDU	INS_HUMAN	Protein Interaction/Cellular Processes	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.
2	The role of arachidonic acid and its metabolites in insulin secretion from human islets of langerhans. Diabetes. 2007 Jan;56(1):197-203. doi: 10.2337/db06-0490.