An exploratory study to investigate Possible simple descriptors in order to predict relative activity of Antiepileptic Enaminones

JUAN C. GARRO MARTÍNEZ; MATÍAS F. ANDRADA; ESTRADA MARIO; EDUARDO A. CASTRO; GRACIELA N. ZAMARBIDE; Z. MUCSI; IMRE G. CSIZMADIA

The Journal of Physical Organic Chemistry

Año: 2008 vol. 21 p. 409 - 418

Abstract to the available ED50 values of cyclic enaminone ED 50 =f [structure , substituent]= d f ,ó] [ 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” quantified by Hammett substituent constant: (ó).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. has been fitted  A general structure, substituent and activity relationship of the following type antiepilectic compounds: