
Bioorganic and Medicinal Chemistry Letters p. 3039 - 3043 (2013)
Update date:2022-08-04
Topics:
Hu, Longqin
Magesh, Sadagopan
Chen, Lin
Wang, Lili
Lewis, Timothy A.
Chen
Khodier, Carol
Inoyama, Daigo
Beamer, Lesa J.
Emge, Thomas J.
Shen, Jian
Kerrigan, John E.
Kong, Ah-Ng Tony
Dandapani, Sivaraman
Palmer, Michelle
Schreiber, Stuart L.
Munoz, Benito
A high-throughput screen (HTS) of the MLPCN library using a homogenous fluorescence polarization assay identified a small molecule as a first-in-class direct inhibitor of Keap1-Nrf2 protein-protein interaction. The HTS hit has three chiral centers; a combination of flash and chiral chromatographic separation demonstrated that Keap1-binding activity resides predominantly in one stereoisomer (SRS)-5 designated as ML334 (LH601A), which is at least 100× more potent than the other stereoisomers. The stereochemistry of the four cis isomers was assigned using X-ray crystallography and confirmed using stereospecific synthesis. (SRS)-5 is functionally active in both an ARE gene reporter assay and an Nrf2 nuclear translocation assay. The stereospecific nature of binding between (SRS)-5 and Keap1 as well as the preliminary but tractable structure-activity relationships support its use as a lead for our ongoing optimization.
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