Details of the Drug

General Information of Drug (ID: DMSEHNV)

Drug Name

1,1,1,2,2-Pentafluoro-9-phenyl-nonan-3-one

Synonyms

SCHEMBL3489036; CHEMBL500496

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): 1

Molecular Weight (mw)

308.29

Logarithm of the Partition Coefficient (xlogp)

5.6

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C15H17F5O
IUPAC Name: 1,1,1,2,2-pentafluoro-9-phenylnonan-3-one
Canonical SMILES: C1=CC=C(C=C1)CCCCCCC(=O)C(C(F)(F)F)(F)F
InChI: InChI=1S/C15H17F5O/c16-14(17,15(18,19)20)13(21)11-7-2-1-4-8-12-9-5-3-6-10-12/h3,5-6,9-10H,1-2,4,7-8,11H2
InChIKey: DTHPBVZMSGVQFQ-UHFFFAOYSA-N

Cross-matching ID

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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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.