Details of the Drug

General Information of Drug (ID: DMYQB5R)

Drug Name

6-(4-Decyloxy-phenyl)-1,1,1-trifluoro-hexan-2-one

Synonyms

CHEMBL513627

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)

386.5

Logarithm of the Partition Coefficient (xlogp)

8.3

Rotatable Bond Count (rotbonds)

15

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C22H33F3O2
IUPAC Name: 6-(4-decoxyphenyl)-1,1,1-trifluorohexan-2-one
Canonical SMILES: CCCCCCCCCCOC1=CC=C(C=C1)CCCCC(=O)C(F)(F)F
InChI: InChI=1S/C22H33F3O2/c1-2-3-4-5-6-7-8-11-18-27-20-16-14-19(15-17-20)12-9-10-13-21(26)22(23,24)25/h14-17H,2-13,18H2,1H3
InChIKey: LRMSMLKRXXVPRC-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.