Generating Multibillion Chemical Space of Readily Accessible Screening Compounds was written by Grygorenko, Oleksandr O.;Radchenko, Dmytro S.;Dziuba, Igor;Chuprina, Alexander;Gubina, Kateryna E.;Moroz, Yurii S.. And the article was included in iScience in 2020.Computed Properties of C7H7NO3 This article mentions the following:
An approach to the generation of ultra-large chem. libraries of readily accessible (‘REAL’) compounds is described. The strategy is based on the use of two- or three-step three-component reaction sequences and available starting materials with pre-validated chem. reactivity. After the preliminary parallel experiments, the methods with at least ~80% synthesis success rate (such as acylation – deprotection – acylation of monoprotected diamines e.g., 1-boc-amino-butyl-3-amine or amide formation e.g., N-(9-acetyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-indazole-3-carboxamide – click reaction with functionalized azides e.g., 3-(azidomethyl)-piperidine) can be selected and used to generate the target chem. space. It is shown that by using only on the two aforementioned reaction sequences, a nearly 29-billion compound library is easily obtained. According to the predicted physico-chem. descriptor values, the generated chem. space contains large fractions of both drug-like and ‘beyond rule-of-five’ members, whereas the strictest lead-likeness criteria (the so-called Churcher’s rules) are met by the lesser part, which still exceeds 22 million. In the experiment, the researchers used many compounds, for example, 1-Methyl-6-oxo-1,6-dihydropyridine-2-carboxylic acid (cas: 59864-31-2Computed Properties of C7H7NO3).
1-Methyl-6-oxo-1,6-dihydropyridine-2-carboxylic acid (cas: 59864-31-2) belongs to pyridine derivatives. Pyridine has a dipole moment and a weaker resonant stabilization than benzene (resonance energy 117 kJ·mol−1 in pyridine vs. 150 kJ·mol−1 in benzene). Halopyridines are particularly attractive synthetic building blocks in a variety of cross-coupling methods, including the Suzuki-Miyaura cross-coupling reaction.Computed Properties of C7H7NO3