ArticleChemMedChem2022
Puckering the Planar Landscape of Fragments: Design and Synthesis of a 3D Cyclobutane Fragment Library.
Article in ChemMedChem, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- From Fragment Hit to Clinical Candidate: Discovery of Dual H1R/H4R Ligands with Superior Efficacy in Allergic Conjunctivitis.Journal of medicinal chemistry · 2026Article
- Leveraging fragment-based drug discovery to advance 3D scaffolds into potent ligands: application to the histamine HRSC medicinal chemistry · 2026Article
- Ligand-Controlled Alkylation-Heck-C(spJournal of the American Chemical Society · 2025Article
- Screening Enamine Fragments Library in the Quest for Novel SOS2 Inhibitors: Pharmacophore Modelling, Molecular Docking, MMGBSA Calculations, and MD Simulation.Journal of pharmacy & bioallied sciences · 2025Article
- Puckering the Planar Landscape of Fragments: Design and Synthesis of a 3D Cyclobutane Fragment Library.ChemMedChem · 2022Article
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Authors and funding
9 authors.
Funding
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Abstract
Fragment-based drug discovery (FBDD) has a growing need for unique screening libraries. The cyclobutane moiety was identified as an underrepresented yet attractive three-dimensional (3D) scaffold. Synthetic strategies were developed via a key 3-azido-cyclobutanone intermediate, giving potential access to a range of functional groups with accessible growth vectors. A focused set of 33 novel 3D cyclobutane fragments was synthesised, comprising three functionalities: secondary amines, amides, and sulfonamides. This library was designed using Principal Component Analysis (PCA) and an expanded version of the rule of three (RO3), followed by Principal Moment of Inertia (PMI) analysis to achieve both chemical diversity and high 3D character. Cis and trans ring isomers of library members were generated to maximise the shape diversity obtained, while limiting molecular complexity through avoiding enantiomers. Property analyses of the cyclobutane library indicated that it fares favourably against existing synthetic 3D fragment libraries in terms of shape and physicochemical properties.
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Registered trials
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