Stiefl, Nikolaus; Baumann, Knut published an article in Journal of Chemical Information and Modeling. The title of the article was 《Structure-Based Validation of the 3D-QSAR Technique MaP》.Application In Synthesis of 5-Methyl-3,4-dihydroisoquinolin-1(2H)-one The author mentioned the following in the article:
For three target proteins with different binding pocket characteristics (size and shape, hydrophobicity, hydrogen-bonding) a structure-based validation of the translationally and rotationally invariant 3D-QSAR technique MaP is performed (MaP: Mapping Property distributions of mol. surfaces). The structure-based validation procedure comprises two steps: first, QSAR models are derived without using the information of the target protein. Second, the models are back-projected into the crystal structure of the binding pockets and interpreted. It is demonstrated that MaP is able to identify characteristics important for ligand binding in the cases studied here. Moreover, it is demonstrated that MaP is a versatile 3D-QSAR technique since good, predictive models could be obtained for all three data sets showing distinct characteristics. After reading the article, we found that the author used 5-Methyl-3,4-dihydroisoquinolin-1(2H)-one(cas: 129075-56-5Application In Synthesis of 5-Methyl-3,4-dihydroisoquinolin-1(2H)-one)
5-Methyl-3,4-dihydroisoquinolin-1(2H)-one(cas: 129075-56-5) belongs to isoquinoline. Isoquinoline is a structural isomer of quinoline, and quinoline derivatives are fused ring compounds of pyridine and benzene rings, which have antiseptic, antipyretic and anti-cyclic properties, and can be used as antimalarial drugs and for the preparation of other antimalarial medicine. Application In Synthesis of 5-Methyl-3,4-dihydroisoquinolin-1(2H)-one
Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem