Hermann, Markus R. published the artcileCovalent inhibitor reactivity prediction by the electrophilicity index-in and out of scope, Recommanded Product: 2-Chloroacetamide, the publication is Journal of Computer-Aided Molecular Design (2021), 35(4), 531-539, database is CAplus and MEDLINE.
Drug discovery is an expensive and time-consuming process. To make this process more efficient quantum chem. methods can be employed. The electrophilicity index is one property that can be calculated by quantum chem. methods, and if calculated correctly gives insight into the reactivity of covalent inhibitors. Herein we present the usage of the electrophilicity index on three common warheads, i.e., acrylamides, 2-chloroacetamides, and propargylamides. We thoroughly examine the properties of the electrophilicity index, show which pitfalls should be avoided, and what the requirements to successfully apply the electrophilicity index are.
Journal of Computer-Aided Molecular Design published new progress about 79-07-2. 79-07-2 belongs to amides-buliding-blocks, auxiliary class Chloride,Amine,Aliphatic hydrocarbon chain,Amide,Inhibitor, name is 2-Chloroacetamide, and the molecular formula is C2H4ClNO, Recommanded Product: 2-Chloroacetamide.
Referemce:
https://en.wikipedia.org/wiki/Amide,
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