Konieczna, Lucyna published the artcileChemometric exploration of the dependencies between molecular modeling descriptors and analytical chemistry data of antihistaminic drugs, Synthetic Route of 2508-72-7, the publication is Journal of AOAC International (2012), 95(3), 713-723, database is CAplus and MEDLINE.
The relationships between exptl. and computational descriptors of antihistamine drugs were studied using principal component anal. (PCA). Empirical data came from UV and IR spectroscopic measurements. Nonempirical data, such as structural mol. descriptors, and chromatog. data, were obtained from HyperChem software. Another objective was to test whether the parameters used as independent variables (nonempirical and empirical-spectroscopic) could lead to attaining classification similar to that developed on the basis of the chromatog. parameters. To arrive at the answer to the question, a matrix of 18 × 49 data, including HPLC and UV and IR spectroscopic data, together with mol. modeling studies, was evaluated by the PCA method. The obtained clusters of drugs were consistent with the drugs’ chem. structure classification. Moreover, the PCA method applied to the HPLC retention data and structural descriptors allowed for classification of the drugs according to their pharmacol. properties; hence it may potentially help limit the number of biol. assays in the search for new drugs.
Journal of AOAC International published new progress about 2508-72-7. 2508-72-7 belongs to imidazoles-derivatives, auxiliary class Inhibitor,Immunology/Inflammation,Histamine Receptor, name is N-Benzyl-N-((4,5-dihydro-1H-imidazol-2-yl)methyl)aniline hydrochloride, and the molecular formula is C17H20ClN3, Synthetic Route of 2508-72-7.
Referemce:
https://en.wikipedia.org/wiki/Imidazole,
Imidazole | C3H4N2 – PubChem