Numerous approved drugs and drug candidates possess covalent mechanism of action and the interest for finding novel entities acted as covalent inhibitors has significantly increased.1 As a result, the need for powerful tools for characterizing and optimizing covalent modifiers has aroused.
For creating our library of covalent fragments, we performed filtering based on fragment-like physicochemical profiles including molecules with certain functional groups or warheads.
Chemical classes included: acrylates and their active analogues; epoxides, lactones, lactams; sulfonyl fluorides; 2-chloropyridines; α,β-unsaturated sulfones and sulfonamides; activated cyano groups; aliphatic thiols; acetals and ketals.
Physicochemical profiles of UORSY covalent fragments library:
130<MW<320; 1<HbA<5; 0<HbD<3; -1.8<logP<4; 0<RotBonds<4; TPSA<95.
UORSY covalent fragments library is available in stock and could be delivered within 2 weeks in any customer-preferred format: as powders, dry films or DMSO solutions formatted in vials, 96 or 384-well plates. All compounds have a minimum purity of 90% assessed by 1H NMR; analytical data is provided.
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1 Mah, R.; Thomas, J. R.; Shafer, C. M. Drug Discovery Considerations in the Development of Covalent Inhibitors. Bioorg. Med. Chem. Lett. 2014, 24, 33–39
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