Chemspace Covalent Fragments Description Many drugs people have - PowerPoint PPT Presentation

Chemspace Covalent Fragments

Description Many drugs people have been using for a really long time are actually covalent binders. Examples of covalent modifiers include cancer and arthritis treatments and as antibacterial and antiviral agents. In the early years of drug discovery, compounds able to form covalent bonds with target protein were filtered out by substructure or consciously omitted as too reactive, promiscuous or toxic. Although reversibly binding ligands are commonly pursued, covalent fragments provide an alternative route to small-molecule probes. Compounds with covalent warhead that comply with Rule of 3 enable the access of protein regions that are difficult to target with “classical” ligands.

Selection Compounds for our Covalent Fragments library were picked from Chemspace Selected Screening set. All compounds comply with Ro3 and contain possible covalent binder. O O O O O O S OH O N O O OH S H F HN O F N O Cl O N N N SH N N NH 2 H O O O O O S C F N S O N N O O NH O S Library size : Covalent warheads include : 11 038 in-stock compounds alkyl thiols and halides, oxirane and oxetane rings, sulfonyl halides, Michael 25 665 make-on-demand compounds acceptors, carbamates, terminal alkynes and methylene-active compounds. 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 6 9 12 15 18 21 24 0 20 40 60 80 100 Fsp 3 Rings 30 50 25 40 % of compounds % of compounds 20 30 15 20 10 10 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

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