Most of the natural products isolated at present are heterocyclic compounds, so heterocyclic compounds occupy an important position in the research of organic chemistry. A compound: 837-52-5, is researched, SMILESS is C1=C(Cl)C=C2C(=C1)C(=CC=N2)N3CCNCC3, Molecular C13H14ClN3Journal, Article, Research Support, Non-U.S. Gov’t, Journal of Medicinal Chemistry called Optimization of 4-Aminoquinoline/Clotrimazole-Based Hybrid Antimalarials: Further Structure-Activity Relationships, in Vivo Studies, and Preliminary Toxicity Profiling, Author is Gemma, Sandra; Camodeca, Caterina; Sanna Coccone, Salvatore; Joshi, Bhupendra P.; Bernetti, Matteo; Moretti, Vittoria; Brogi, Simone; Bonache de Marcos, Maria Cruz; Savini, Luisa; Taramelli, Donatella; Basilico, Nicoletta; Parapini, Silvia; Rottmann, Matthias; Brun, Reto; Lamponi, Stefania; Caccia, Silvio; Guiso, Giovanna; Summers, Robert L.; E. Martin, Rowena; Saponara, Simona; Gorelli, Beatrice; Novellino, Ettore; Campiani, Giuseppe; Butini, Stefania, the main research direction is antimalarial aminoquinoline clotrimazole hybrid preparation toxicity pharmacokinetics modeling; structure activity antimalarial aminoquinoline clotrimazole hybrid preparation modeling.Computed Properties of C13H14ClN3.
Despite recent progress in the fight against malaria, the emergence and spread of drug-resistant parasites remains a serious obstacle to the treatment of infections. We recently reported the development of a novel antimalarial drug that combines the 4-aminoquinoline pharmacophore of chloroquine with that of clotrimazole-based antimalarials. Here we describe the optimization of this class of hybrid drug through in-depth structure-activity relation studies. Antiplasmodial properties and mode of action were characterized in vitro and in vivo, and interactions with the parasite’s ‘chloroquine resistance transporter’ were investigated in a Xenopus laevis oocyte expression system. These tests indicated that piperazine derivatives 4b and 4d may be suitable for coadministration with chloroquine against chloroquine-resistant parasites. The potential for metabolism of the drugs by cytochrome P 450 was determined in silico, and the lead compounds were tested for toxicity and mutagenicity. A preliminary pharmacokinetic anal. undertaken in mice indicated that compound 4b has an optimal half-life.
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