Details of the Drug

General Information of Drug (ID: DMODCAM)

Drug Name

1,1,1-Trifluoro-4-(4-hexyloxy-phenyl)-butan-2-one

Synonyms

CHEMBL462596

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)

302.33

Logarithm of the Partition Coefficient (xlogp)

5.3

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C16H21F3O2
IUPAC Name: 1,1,1-trifluoro-4-(4-hexoxyphenyl)butan-2-one
Canonical SMILES: CCCCCCOC1=CC=C(C=C1)CCC(=O)C(F)(F)F
InChI: InChI=1S/C16H21F3O2/c1-2-3-4-5-12-21-14-9-6-13(7-10-14)8-11-15(20)16(17,18)19/h6-7,9-10H,2-5,8,11-12H2,1H3
InChIKey: UOOMUFUVLSIOFF-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.