Computed Properties of C17H19N5On September 23, 2013 ,《Computational Profiling of Bioactive Compounds Using a Target-Dependent Composite Workflow》 was published in Journal of Chemical Information and Modeling. The article was written by Meslamani, Jamel; Bhajun, Ricky; Martz, Francois; Rognan, Didier. The article contains the following contents:
Computational target fishing is a chemoinformatic method aimed at determining main and secondary targets of bioactive compounds in order to explain their mechanism of action, anticipate potential side effects, or repurpose existing drugs for novel therapeutic indications. Many existing successes in this area have been based on a use of a single computational method to estimate potentially new target-ligand associations We herewith present an automated workflow using several methods to optimally browse target-ligand space according to existing knowledge on either ligand and target space under investigation. The protocol uses four ligand-based (SVM classification, SVR affinity prediction, nearest neighbors interpolation, shape similarity) and two structure-based approaches (docking, protein-ligand pharmacophore match) in series, according to well-defined ligand and target property checks. The workflow was remarkably accurate (72%) in identifying the main target of 189 clin. candidates and proposed two novel off-targets which could be exptl. validated. Rolofylline, an adenosine A1 receptor antagonist, was confirmed to inhibit phosphodiesterase 5 with a moderate affinity (IC50 = 13.8 μM). More interestingly, we describe a strong binding (IC50 = 142 nM) of a claimed selective phosphodiesterase 10 A inhibitor (PF-2545920) with the cysteinyl leukotriene type 1 G protein-coupled receptor. The results came from multiple reactions, including the reaction of Abt-724(cas: 70006-24-5Computed Properties of C17H19N5)
Abt-724(cas: 70006-24-5) belongs to piperazines. Two common salts in the form of which piperazine is usually prepared for pharmaceutical or veterinary purposes are the citrate, 3C4H10N2.2C6H8O7 (i.e. containing 3 molecules of piperazine to 2 molecules of citric acid), and the adipate, C4H10N2.C6H10O4 (containing 1 molecule each of piperazine and adipic acid).Computed Properties of C17H19N5
Referemce:
Piperazine – Wikipedia,
Piperazines – an overview | ScienceDirect Topics