The first de novo-designed antagonists of the human NK(2) receptor.

The de novo molecular design program SPROUT has been used in conjunction with a molecular model to produce a molecular template for a new class of NK(2) receptor antagonist. An efficient, stereocontrolled synthesis of a small series of molecules, designed to test the validity of this template, was developed. Competition assays using recombinant human NK(2) receptor support the structural requirements of this new designed molecular template.