Junker, Anna published the artcileStructure-Based Design of 3-(4-Aryl-1H-1,2,3-triazol-1-yl)-Biphenyl Derivatives as P2Y14 Receptor Antagonists, HPLC of Formula: 866683-57-0, the publication is Journal of Medicinal Chemistry (2016), 59(13), 6149-6168, database is CAplus and MEDLINE.
UDP and UDP-glucose activate the P2Y14 receptor (P2Y14R) to modulate processes related to inflammation, diabetes, and asthma. A computational pipeline suggested alternatives to naphthalene of a previously reported P2Y14R antagonist (3, PPTN) using docking and mol. dynamics simulations on a hP2Y14R homol. model based on P2Y12R structures. By reevaluating the binding of 3 to P2Y14R computationally, two alternatives, i.e., alkynyl and triazolyl derivatives, were identified. Improved synthesis of fluorescent antagonist 4 enabled affinity quantification (IC50s, nM) using flow cytometry of P2Y14R-expressing CHO cells. p-F3C-phenyl-triazole 65 (32) was more potent than a corresponding alkyne 11. Thus, addnl. triazolyl derivatives were prepared, as guided by docking simulations, with nonpolar aryl substituents favored. Although triazoles were less potent than 3 (6), simpler synthesis facilitated further structural optimization. Addnl., relative P2Y14R affinities agreed with predicted binding of alkynyl and triazole analogs. These triazoles, designed through a structure-based approach, can be assessed in disease models.
Journal of Medicinal Chemistry published new progress about 866683-57-0. 866683-57-0 belongs to catalysis-chemistry, auxiliary class Trifluoromethyl,Fluoride,Alkynyl,Benzene,Ether, name is 1-Ethynyl-3-(trifluoromethoxy)benzene, and the molecular formula is C9H5F3O, HPLC of Formula: 866683-57-0.
Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia