Details of the Drug

General Information of Drug (ID: DMSVBZO)

Drug Name

(Z)-1,1,1,2,2,3,3-heptafluorohenicos-12-en-4-one

Synonyms

CHEMBL1098397

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)

434.5

Logarithm of the Partition Coefficient (xlogp)

9.9

Rotatable Bond Count (rotbonds)

17

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C21H33F7O
IUPAC Name: (Z)-1,1,1,2,2,3,3-heptafluorohenicos-12-en-4-one
Canonical SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)C(C(C(F)(F)F)(F)F)(F)F
InChI: InChI=1S/C21H33F7O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(29)19(22,23)20(24,25)21(26,27)28/h9-10H,2-8,11-17H2,1H3/b10-9-
InChIKey: CAINANTZOVVNLF-KTKRTIGZSA-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.