Bioorganic and Medicinal Chemistry Letters p. 2068 - 2073 (2010)
Update date:2022-08-05
Topics: Selectivity Kinetic studies IC50 Potency X-ray crystallography Inhibitor In vitro Testing Docking Studies Structure-Activity Relationship (SAR) Selectivity Profiling Enzyme assay 2-Aminopyridine Pharmacokinetics (PK) Toxicity screening
Malamas, Michael S.
Barnes, Keith
Hui, Yu
Johnson, Matthew
Lovering, Frank
Condon, Jeff
Fobare, William
Solvibile, William
Turner, Jim
Hu, Yun
Manas, Eric S.
Fan, Kristi
Olland, Andrea
Chopra, Rajiv
Bard, Jonathan
Pangalos, Menelas N.
Reinhart, Peter
Robichaud, Albert J.
The proteolytic enzyme β-secretase (BACE1) plays a central role in the synthesis of the pathogenic β-amyloid in Alzheimer's disease. Recently, we reported small molecule acylguanidines as potent BACE1 inhibitors. However, many of these acylguanidines have a high polar surface area (e.g. as measured by the topological polar surface area or TPSA), which is unfavorable for crossing the blood-brain barrier. Herein, we describe the identification of the 2-aminopyridine moiety as a bioisosteric replacement of the acylguanidine moiety, which resulted in inhibitors with lower TPSA values and superior brain penetration. X-ray crystallographic studies indicated that the 2-aminopyridine moiety interacts directly with the catalytic aspartic acids Asp32 and Asp228 via a hydrogen-bonding network.
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