So far, in addition to halogen atoms, other non-metallic atoms can become part of the aromatic heterocycle, and the target ring system is still aromatic.Gomes, Tatiana F.; Pompeu, Thais E. T.; Rodrigues, Daniel A.; Noel, Francois; Menegatti, Ricardo; Andrade, Carolina H.; Sabino, Jose R.; Gil, Eric S.; Dalla Costa, Teresa; Betti, Andresa H.; Antonio, Camila B.; Rates, Stela M. K.; Fraga, Carlos A. M.; Barreiro, Eliezer J.; de Oliveira, Valeria researched the compound: 4-(Piperazin-1-yl)phenol( cas:56621-48-8 ).Category: ethers-buliding-blocks.They published the article 《Biotransformation of LASSBio-579 and pharmacological evaluation of p-hydroxylated metabolite a N-phenylpiperazine antipsychotic lead compound》 about this compound( cas:56621-48-8 ) in European Journal of Medicinal Chemistry. Keywords: antipsychotic resistance LASSBio579 organic synthesis phydroxylated metabolite biosynthesis redox; crystal structure LASSBio579 metabolite CYP1A2 enzymic hydroxylation pharmacokinetics hematotoxicity; mol dynamics simulation docking structure LASSBio579 metabolism antipsychotic schizophrenia. We’ll tell you more about this compound (cas:56621-48-8).
Using a combination of docking and mol. dynamics simulations, we predicted that p-hydroxylation by CYP1A2 would be the main metabolic pathway for the 1-[1-(4-chlorophenyl)-1H-4pyrazolylmethyl] phenylhexahydropiperazine, LASSBio-579. As the result of a screening process with strains of filamentous fungi, Cunninghamella echinulata ATCC 9244 was chosen to scale up the preparation of the p-hydroxylated metabolite. About 30 min after i.p. administration of LASSBio-579 to rats was identified as the p-hydroxylated metabolite, confirming our in silico previsions. Chem. synthesis of the metabolite was performed and allowed its pharmacol. evaluation in binding assays revealing its high affinity for D2 and D4 receptors, indicating that this metabolite should participate to the antipsychotic effect of LASSBio-579 in vivo. Furthermore, we report here that both LASSBio-579 and its p-hydroxylated metabolite have a much lower affinity than clozapine for two receptors involved in adverse reactions. Voltammetric assays were useful to understand the redox profile of LASSBio-579.
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