CRYSTAL AND MOLECULAR-STRUCTURE OF -METHOXYPHENYL)-1-PIPERAZINYL]-2-PHENYLPROPANAMIDE DIHYDROCHLORIDE (WAY-100135)

The structure of racemic methoxyphenyl)-1-piperazinyl]-2-phenyl-propan amide dihydrochloride (WAY-100135), a full 5-HT1A receptor antagonist, was solved. The formerly postulated model, which predicts topographic requirements for the formation of bioactive complexes with 5-HT1A rec eptors, was compared with the crystallographic conformation and those of the free molecule and the molecule in a simulated water environment , obtained via energy minimization by semiempirical AM1 method.