Details of the Drug

General Information of Drug (ID: DMN68K4)

Drug Name

1,1,1,2,2,4-hexafluoro-7-phenylheptan-3-one

Synonyms

CHEMBL1096057

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): 0

Molecular Weight (mw)

298.22

Logarithm of the Partition Coefficient (xlogp)

4.8

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C13H12F6O
IUPAC Name: 1,1,1,2,2,4-hexafluoro-7-phenylheptan-3-one
Canonical SMILES: C1=CC=C(C=C1)CCCC(C(=O)C(C(F)(F)F)(F)F)F
InChI: InChI=1S/C13H12F6O/c14-10(11(20)12(15,16)13(17,18)19)8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2
InChIKey: NOYVSSPMDRUWCC-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]

------------------------------------------------------------------------------------

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.