Chemoinformatics Profiling of Ionic Liquids-Uncovering Structure-Cytotoxicity Relationships With Network-like Similarity Graphs was written by Cruz-Monteagudo, Maykel;Cordeiro, Maria Natalia Dias Soeiro. And the article was included in Toxicological Sciences in 2014.Synthetic Route of C10H16ClN This article mentions the following:
Ionic liquids (ILs) constitute one of the hottest areas in chem. since they have become increasingly popular as reaction and extraction media. Their almost limitless structural possibilities, as opposed to limited structural variations within mol. solvents, make ILs “designer solvents.”. They also have been widely promoted as “green solvents” although their claimed relative nontoxicity has been frequently questioned. The Thinking in Structure-Activity Relationships (T-SAR) approach has proved to be an efficient method to gather relevant toxicol. information of analog series of ILs. However, when data sets significantly grow in size and structural diversity, the use of computational models becomes essential. The authors provided such a computational solution in a previous work by introducing a reliable, predictive, simple, and chem. interpretable Classification and Regression Tree (CART) classifier enabling the prioritization of ILs with a favorable cytotoxicity profile. Even so, an efficient and exhaustive mining of SAR information goes beyond analog compound series and the applicability domain of quant. SAR modeling. So, the authors decided to complement the authors’ previous findings based on the use of the CART classifier by applying the network-like similarity graph (NSG) approach to the mining of relevant structure-cytotoxicity relationship (SCR) trends. Finally, the SCR information concurrently gathered by both, quant. (CART classifier) and qual. (NSG) approaches was used to design a focused combinatorial library enriched with potentially safe ILs. In the experiment, the researchers used many compounds, for example, 1-Butyl-3-methylpyridinium Chloride (cas: 125652-55-3Synthetic Route of C10H16ClN).
1-Butyl-3-methylpyridinium Chloride (cas: 125652-55-3) belongs to pyridine derivatives. Pyridines are an important class of heterocycles and occur in polysubstituted forms in many naturally occurring biologically active compounds, drug molecules and chiral ligands. One of the examples of pyridines is the well-known alkaloid lithoprimidine, which is an A3 adenosine receptor antagonist and N,N-dimethylaminopyridine (DMAP) analog, commonly used in organic synthesis.Synthetic Route of C10H16ClN