5-Dimethylaminopropylamino-8-hydroxytriazoloacridinone (C-1305) is a promising antitumor compound developed in our laboratory. A better understanding of its metabolic transformations is still needed to explain the multidirectional mechanism of pharmacological action of triazoloacridinone derivatives at all. Thus, the aim of the current work was to predict oxidative pathways of C-1305 that would reflect its phase I metabolism. The multi-tool analysis of C-1305 metabolism included electrochemical conversion and in silico sites of metabolism predictions in relation to liver microsomal model. In the framework of the first approach, an electrochemical cell was coupled on-line to an electrospray ionization mass spectrometer. The effluent of the electrochemical cell was also injected onto a liquid chromatography column for the separation of different products formed prior to mass spectrometry analysis. In silico studies were performed using MetaSite software. Standard microsomal incubation was employed as a reference procedure. We found that C-1305 underwent electrochemical oxidation primarily on the dialkylaminoalkylamino moiety. An unknown N-dealkylated and hydroxylated C-1305 products have been identified. The electrochemical system was also able to simulate oxygenation reactions. Similar pattern of C-1305 metabolism has been predicted using in silico approach. Both proposed strategies showed high agreement in relation to the generated metabolic products of C-1305. Thus, we conclude that they can be considered as simple alternatives to enzymatic assays, affording time and cost efficiency.

5-二甲基氨基丙基氨基-8-羟基三唑并ac啶酮（C-1305）是在我们实验室开发的有前途的抗肿瘤化合物。仍然需要更好地了解其代谢转化，以解释三唑并ac啶酮衍生物的药理作用的多向机理。因此，当前工作的目的是预测C-1305的氧化途径，以反映其I期代谢。C-1305代谢的多工具分析包括电化学转化和计算机模拟与肝微粒体模型有关的代谢预测的位点。在第一种方法的框架中，将电化学电池在线耦合到电喷雾电离质谱仪上。还将电化学电池的流出物注入液相色谱柱，以分离在质谱分析之前形成的不同产物。使用MetaSite软件进行计算机研究。将标准微粒体温育用作参考程序。我们发现C-1305主要在二烷基氨基烷基氨基部分上进行了电化学氧化。未知的N已经鉴定出-脱烷基和羟基化的C-1305产物。电化学系统还能够模拟氧化反应。已经使用计算机方法预测了类似的C-1305代谢模式。两种提议的策略都显示出与C-1305的代谢产物有关的高度一致性。因此，我们得出结论，它们可以被认为是酶法测定的简单替代品，具有时间和成本效益。