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

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

Journal of medicinal chemistry (2005-09-02)

Mohammed A Ali, Nirmala Bhogal, John B C Findlay, Colin W G Fishwick

ABSTRACT

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.

MATERIALS

Product Number

Brand

Product Description

271020

Sigma-Aldrich

1,3-Dioxolane, anhydrous, contains ~75 ppm BHT as inhibitor, 99.8%

184497

Sigma-Aldrich

1,3-Dioxolane, ReagentPlus^®, contains ~75 ppm BHT as inhibitor, 99%