Baltus, Christine B.; Jorda, Radek; Marot, Christophe; Berka, Karel; Bazgier, Vaclav; Krystof, Vladimir; Prie, Gildas; Viaud-Massuard, Marie-Claude published the artcile< Synthesis, biological evaluation and molecular modeling of a novel series of 7-azaindole based tri-heterocyclic compounds as potent CDK2/Cyclin E inhibitors>, Safety of (9Z,12Z)-Methyl octadeca-9,12-dienoate, the main research area is azaindole triazole preparation CDK2 inhibitor anticancer activity mol modeling; 1,4-Triazole; 1,5-Triazole; 1H-pyrrolo[2,3-b]pyridine; 3D-QSAR CoMFA; Anti-tumor agent; Cyclin-dependent kinase 2; Kinase inhibitors; [3+2] cycloaddition.
From four mols., inspired by the structural features of fascaplysin, with an interesting potential to inhibit cyclin-dependent kinases (CDKs), we designed a new series of tri-heterocyclic derivatives based on 1H-pyrrolo[2,3-b]pyridine (7-azaindole) and triazole heterocycles. Using a Huisgen type [3 + 2] cycloaddition as the convergent key step, 24 derivatives were synthesized and their biol. activities were evaluated. Comparative mol. field anal. (CoMFA), based on three-dimensional quant. structure-activity relationship (3D-QSAR) studies, was conducted on a series of 30 compounds from the literature with high to low known inhibitory activity towards CDK2/cyclin E and was validated by a test set of 5 compounds giving satisfactory predictive r2 value of 0.92. Remarkably, it also gave a good prediction of pIC50 for our tri-heterocyclic series which reinforce the validation of this model for the pIC50 prediction of external set compounds The most promising compound, I, showed a micro-molar range inhibitory activity against CDK2/cyclin E and also an antiproliferative and proapoptotic activity against a panel of cancer cell lines.
European Journal of Medicinal Chemistry published new progress about Antitumor agents. 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Safety of (9Z,12Z)-Methyl octadeca-9,12-dienoate.
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