Details of the Drug

General Information of Drug (ID: DMCAQ5T)

Drug Name

1,1,1-Trifluoro-6-(4-hexyloxy-phenyl)-hexan-2-one

Synonyms

SCHEMBL3488416

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)

330.4

Logarithm of the Partition Coefficient (xlogp)

6.2

Rotatable Bond Count (rotbonds)

11

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C18H25F3O2
IUPAC Name: 1,1,1-trifluoro-6-(4-hexoxyphenyl)hexan-2-one
Canonical SMILES: CCCCCCOC1=CC=C(C=C1)CCCCC(=O)C(F)(F)F
InChI: InChI=1S/C18H25F3O2/c1-2-3-4-7-14-23-16-12-10-15(11-13-16)8-5-6-9-17(22)18(19,20)21/h10-13H,2-9,14H2,1H3
InChIKey: AKKQOQJOIIZUSW-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.