Chemspace Covalent Modifiers Description Compounds that possess - PowerPoint PPT Presentation

Chemspace Covalent Modifiers

Description Compounds that possess moieties able to react with biological molecules in the cell have been overlooked in drug discovery research projects for a long time. Character of the investigation did not allow to suppose direct binding between the target and the agent. Covalent modifiers have a scaffold capable of accommodating a reaction moiety, otherwise known as the warhead, which improves the binding affinity and selectivity by forming a covalent interaction with a protein reactive residue. Now molecules with covalent warheads attract researchers’ attention as possible antiviral, antibacterial and anticancer agents.

Selection We have selected a library from the Chemspace Selected Screening set: each compound contains possible covalent binder. Warheads include alkyl thiols, oxetane rings, sulfonyl halides, Michael acceptors, etc. Please discover our Covalent Fragments – Library size : 71 396 in-stock compounds set of small molecules with covalent 243 273 make-on-demand compounds warheads. You can order full set or selected subset based on your criteria; all compounds are supplied as powders, solutions, or dry films. Please contact us at sales@chem-space.com for more information.

PhyChem properties Heavy Atoms TPSA 50 50 40 40 % of compounds % of compounds 30 30 20 20 10 10 0 0 15 18 21 24 27 30 20 40 60 80 100 120 140 Fsp 3 Rotatable Bonds 30 35 30 25 % of compounds % of compounds 25 20 20 15 15 10 10 5 5 0 0 0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1 0 1 2 3 4 5 6 7 8 9 10

Chemspace Compound sets Discover our Fragment Libraries : General Fragments Fluorine and Heavy Fragments • • 3D-Shaped Fragments Selected Fragments • • Acid and Amine Fragments Singleton Fragments • • Covalent Fragments Saturated and Spiro Fragments • • All libraries’ names are clickable links. Visit www.chem-space.com/flyers to find more Chemspace presentations!

Chemspace Compound sets Discover our Screening compounds : ChEMBL analogs High QED compounds • • CNS-Focused library Phenotypic Screening set • • Covalent Modifiers PPI Modulators • • Drug Impurities Pre-Plated compounds • • Drug Repurposing RNA-Targeted library • • Framework-Derived set Virtual Screening set • • All libraries’ names are clickable links. Visit www.chem-space.com/flyers to find more Chemspace presentations!

Thank You! The Chemspace Team