Possible simple descriptors to predict relative activity of Antiepileptic Enaminones

J. C. GARRO MARTINEZ; M. F. ANDRADA; M. R. ESTRADA; E. A. CASTRO; G .N. ZAMARBIDE; Z. MUCSI; I. G. CSIZMADIA

Los Cocos, Córdoba, Argentina

Conferencia; 9º Conferencia Latinoamericana de Físico Química Orgánica; 2007

  Abstract               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.