Journal of Medicinal Chemistry · 2016 · 47 citations · 24 references
PharmacyMedicinal ChemistryPharmacologyDrug DesignDrug DiscoveryStructure-activity RelationshipsAnti-inflammatory PharmacologyLigand BindingLigand-based DesignMolecular DockingPotency OptimizationStructure-activity Relationship AnalysisAldehyde Oxidase ActivationKinase Inhibitor Library DesignMedicinal Chemistry ApplicationsPhosphoinositide 3-Kinase Delta InhibitorsPhosphoinositide 3-Kinase SignalingPi3k InhibitorsPi3k SignalingStructure-based Ligand Design
Inhibition of phosphoinositide 3-kinase δ (PI3Kδ) is an appealing target for several hematological malignancies and inflammatory diseases. Herein, we describe the discovery and optimization of a series of propeller shaped PI3Kδ inhibitors comprising a novel triaminopyrimidine hinge binder. Combinations of electronic and structural strategies were employed to mitigate aldehyde oxidase mediated metabolism. This medicinal chemistry effort culminated in the identification of 52, a potent and highly selective inhibitor of PI3Kδ that demonstrates efficacy in a rat model of arthritis.
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