跳转至内容
MilliporeSigma
  • Chemistry informer libraries: a chemoinformatics enabled approach to evaluate and advance synthetic methods.

Chemistry informer libraries: a chemoinformatics enabled approach to evaluate and advance synthetic methods.

Chemical science (2016-04-21)
Peter S Kutchukian, James F Dropinski, Kevin D Dykstra, Bing Li, Daniel A DiRocco, Eric C Streckfuss, Louis-Charles Campeau, Tim Cernak, Petr Vachal, Ian W Davies, Shane W Krska, Spencer D Dreher
摘要

Major new advances in synthetic chemistry methods are typically reported using simple, non-standardized reaction substrates, and reaction failures are rarely documented. This makes the evaluation and choice of a synthetic method difficult. We report a standardized complex molecule diagnostic approach using collections of relevant drug-like molecules which we call chemistry informer libraries. With this approach, all chemistry results, successes and failures, can be documented to compare and evolve synthetic methods. To aid in the visualization of chemistry results in drug-like physicochemical space we have used an informatics methodology termed principal component analysis. We have validated this method using palladium- and copper-catalyzed reactions, including Suzuki-Miyaura, cyanation and Buchwald-Hartwig amination.

材料
货号
品牌
产品描述

Sigma-Aldrich
tert-Butyl (R)-3-(2-acetamidopropan-2-yl)-6-chloro-5-methyl-2,3-dihydrospiro[indene-1,4′-piperidine]-1′-carboxylate
货号
包装规格
是否有货
价格
数量
Sigma-Aldrich
tert-Butyl (S,Z)-(4-(4-bromothiophen-2-yl)-1,4-dimethyl-6-oxotetrahydropyrimidin-2(1H)-ylidene)carbamate
货号
包装规格
是否有货
价格
数量
Sigma-Aldrich
5-Bromo-N-(4-fluorobenzyl)-8-hydroxy-1,6-naphthyridine-7-carboxamide, ≥90%
货号
包装规格
是否有货
价格
数量
Sigma-Aldrich
Methyl 3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl)-2,2-dimethylpropanoate
货号
包装规格
是否有货
价格
数量
Sigma-Aldrich
1-(Tert-butyl) 2-methyl (2S,4R)-4-((4-bromo-7-fluoroisoindoline-2-carbonyl)oxy)pyrrolidine-1,2-dicarboxylate
货号
包装规格
是否有货
价格
数量
Sigma-Aldrich
1-Benzyl 2-methyl (2S,4R)-4-((4-bromoisoindoline-2-carbonyl)oxy)pyrrolidine-1,2-dicarboxylate
货号
包装规格
是否有货
价格
数量
Sigma-Aldrich
Methyl 2-(9-bromo-2,3-dioxo-2,3,6,7-tetrahydro-1H,5H-pyrido[1,2,3-de]quinoxalin-5-yl)acetate, ≥90%
货号
包装规格
是否有货
价格
数量
Sigma-Aldrich
3-((5-Bromopyridin-2-yl)oxy)-5,5-dimethyl-4-(4-(methylsulfonyl)phenyl)furan-2(5H)-one
货号
包装规格
是否有货
价格
数量
Sigma-Aldrich
Ethyl 4-(3-bromo-8-chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)piperidine-1-carboxylate
货号
包装规格
是否有货
价格
数量
Sigma-Aldrich
(R)-5-((1H-1,2,3-Triazol-1-yl)methyl)-3-(3-fluoro-4-iodophenyl)oxazolidin-2-one
货号
包装规格
是否有货
价格
数量
Sigma-Aldrich
7-(3-Bromo-4-methoxybenzyl)-1-ethyl-8-(((1R,2R)-2-hydroxycyclopentyl)amino)-3-(2-hydroxyethyl)-3,7-dihydro-1H-purine-2,6-dione
货号
包装规格
是否有货
价格
数量
Sigma-Aldrich
(R)-2-(5-Bromo-4-(4-chlorobenzyl)-7-fluoro-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetic acid
货号
包装规格
是否有货
价格
数量
Sigma-Aldrich
4-((6-Amino-5-bromo-2-((4-cyanophenyl)amino)pyrimidin-4-yl)oxy)-3,5-dimethylbenzonitrile
货号
包装规格
是否有货
价格
数量
Sigma-Aldrich
N-(tert-Butyl)-4′-((6-iodo-4-oxo-2-propylquinazolin-3(4H)-yl)methyl)-[1,1′-biphenyl]-2-sulfonamide
货号
包装规格
是否有货
价格
数量
Sigma-Aldrich
Benzyl (S)-2-(5-bromo-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate
货号
包装规格
是否有货
价格
数量