Details of the Drug

General Information of Drug (ID: DMZ2VE3)

Drug Name

1,1,1-Trifluoro-6-(naphthalen-2-yl)hexan-2-one

Synonyms

FKGK18; 1071001-09-6; FKGK-18; SCHEMBL3489194; CHEMBL1095003; AOB4846; ZINC49114263; NCGC00402329-01

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)

280.28

Logarithm of the Partition Coefficient (xlogp)

5.5

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C16H15F3O
IUPAC Name: 1,1,1-trifluoro-6-naphthalen-2-ylhexan-2-one
Canonical SMILES: C1=CC=C2C=C(C=CC2=C1)CCCCC(=O)C(F)(F)F
InChI: InChI=1S/C16H15F3O/c17-16(18,19)15(20)8-4-1-5-12-9-10-13-6-2-3-7-14(13)11-12/h2-3,6-7,9-11H,1,4-5,8H2
InChIKey: VCWWTQMRNJSJGC-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	Potent and selective fluoroketone inhibitors of group VIA calcium-independent phospholipase A2. J Med Chem. 2010 May 13;53(9):3602-10.