Selective nucleophilic chemistry in the synthesis of 5-carbamoyl-3-sulfanylmethylisoxazole-4-carboxylic acids

J Comb Chem. 2007 Jan-Feb;9(1):139-42. doi: 10.1021/cc0601074.

Abstract

The solution-phase syntheses of 5-carbamoyl-3-sulfanylmethylisoxazole-4-carboxylic acids were accomplished from dimethyl 3-chloromethylisoxazole-4,5-dicarboxylate by selective nucleophilic chemistry. For example, treatment of this trifunctionalized core with 3-bromobenzylamine and subsequent X-ray analysis identified the sole product as methyl 5-(3-bromobenzylcarbamoyl)-3-chloromethylisoxazole-4-carboxylate. Subjecting this amide/ester to thiophenol in the presence of 1 N NaOH completed the two-step transformation of this versatile starting material to the targeted 5-carbamoyl-3-sulfanylmethylisoxazole-4-carboxylic acid. Employing various amines and thiophenols, this chemistry was applied in the generation of a 90-compound library of druglike isoxazoles.

Publication types

  • Research Support, N.I.H., Extramural
  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Carboxylic Acids / chemical synthesis*
  • Combinatorial Chemistry Techniques / methods
  • Crystallography, X-Ray
  • Isoxazoles / chemical synthesis*
  • Isoxazoles / chemistry
  • Magnetic Resonance Spectroscopy
  • Mass Spectrometry
  • Models, Molecular

Substances

  • Carboxylic Acids
  • Isoxazoles