Bruns, Robert F.; Watson, Ian A. published the artcile< Rules for Identifying Potentially Reactive or Promiscuous Compounds>, Computed Properties of 112-63-0, the main research area is reactive promiscuous compound screening.
This article describes a set of 275 rules, developed over an 18-yr period, used to identify compounds that may interfere with biol. assays, allowing their removal from screening sets. Reasons for rejection include reactivity (e.g., acyl halides), interference with assay measurements (fluorescence, absorbance, quenching), activities that damage proteins (oxidizers, detergents), instability (e.g., latent aldehydes), and lack of druggability (e.g., compounds lacking both oxygen and nitrogen). The structural queries were profiled for frequency of occurrence in druglike and nondruglike compound sets and were extensively reviewed by a panel of experienced medicinal chemists. As a means of profiling the rules and as a filter in its own right, an index of biol. promiscuity was developed. The 584 gene targets with screening data at Lilly were assigned to 17 subfamilies, and the number of subfamilies at which a compound was active was used as a promiscuity index. For certain compounds, promiscuous activity disappeared after sample repurifn., indicating interference from occult contaminants. Because this type of interference is not amenable to substructure search, a “”nuisance list”” was developed to flag interfering compounds that passed the substructure rules.
Journal of Medicinal Chemistry published new progress about Acid halides Role: BSU (Biological Study, Unclassified), PRP (Properties), BIOL (Biological Study). 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Computed Properties of 112-63-0.
Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics