ANTI-EPILEPTIC
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J. C. Garro Martinez, M. F. Andrada, M. R. Estrada, E. A. Castro, G .N. Zamarbide, Z. Mucsi and I. G. Csizmadia Possible simple descriptors to predict relative activity of Antiepileptic Enaminones.
J. Phys. Org. Chem. (2008) (In Press)
A
general structure, substituent and activity relationship of the following type
has been fitted to the available ED50 values of cyclic enaminone
antiepilectic compounds. In this relationship "structure"
was quantified by d, the distance
measured between the carbonyl oxygen and the first atom of the aromatic ring.
The "substituent" was quantified by Hammett substituent constant: (s). With the aid of the above function of two
independent variables a new molecular structure was predicted by extrapolation
that has shown about two orders of magnitude greater activity than the most
active molecule in the original set with measured ED50
values.