1214269-01-8Relevant articles and documents
Synthesis of functionalized 2-isoxazolines as three-dimensional fragments for fragment-based drug discovery
Tran, Ngoc Chau,Dhondt, Heleen,Flipo, Marion,Deprez, Benoit,Willand, Nicolas
, p. 4119 - 4123 (2015)
Abstract The design of new sp3 and spiro-enriched fragments has been achieved from 1,3-dipolar cycloaddition between alkenes and chloro-oximes. The selection of reagents was performed to afford a panel of 2-isoxazoline-containing fragments that show desirable three dimensional (3D) characteristics to allow the probing of biologically-relevant chemical space. Principal moments of inertia (PMI) were calculated to evaluate the 3D diversity. The resulting 3D fragments with suitable physicochemical properties, especially a good solubility, will be used to improve the hit rate of our fragment-based screening.