Fragment-based domain shuffling approach for the synthesis of pyran-based macrocycles

Proc Natl Acad Sci U S A. 2011 Apr 26;108(17):6751-6. doi: 10.1073/pnas.1015255108. Epub 2011 Mar 7.

Abstract

Complexity and the presence of stereogenic centers have been correlated with success as compounds transition from discovery through the clinic. Here we describe the synthesis of a library of pyran-containing macrocycles with a high degree of structural complexity and up to five stereogenic centers. A key feature of the design strategy was to use a modular synthetic route with three fragments that can be readily interchanged or "shuffled" to produce subtly different variants with distinct molecular shapes. A total of 352 macrocycles were synthesized ranging in size from 14- to 16-membered rings. In order to facilitate the generation of stereostructure-activity relationships, the complete matrix of stereoisomers was prepared for each macrocycle. Solid-phase assisted parallel solution-phase techniques were employed to allow for rapid analogue generation. An intramolecular nitrile-activated nucleophilic aromatic substitution reaction was used for the key macrocyclization step.

Publication types

  • Research Support, N.I.H., Extramural

MeSH terms

  • Macrocyclic Compounds / chemical synthesis*
  • Macrocyclic Compounds / chemistry*
  • Molecular Structure
  • Pyrans / chemistry*

Substances

  • Macrocyclic Compounds
  • Pyrans