Details of the Drug

General Information of Drug (ID: DMI2XWY)

Drug Name

1,1,1-Trifluoro-5-(4-octylphenoxy)pentan-2-one

Synonyms

SCHEMBL3490532

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)

344.4

Logarithm of the Partition Coefficient (xlogp)

7.1

Rotatable Bond Count (rotbonds)

12

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C19H27F3O2
IUPAC Name: 1,1,1-trifluoro-5-(4-octylphenoxy)pentan-2-one
Canonical SMILES: CCCCCCCCC1=CC=C(C=C1)OCCCC(=O)C(F)(F)F
InChI: InChI=1S/C19H27F3O2/c1-2-3-4-5-6-7-9-16-11-13-17(14-12-16)24-15-8-10-18(23)19(20,21)22/h11-14H,2-10,15H2,1H3
InChIKey: UMRJNULJIAZHAL-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.