3D-QSAR CoMFA analysis of C5 substituted pyrrolotriazines as HER2 (ErbB2) inhibitors

Human cancers are characterized by an up-regulation of some of the RTKs (EGFR and HER2) and have been clinically validated as targets for cancer therapy. C4 and C5 substituted pyrrolotriazines showed dual inhibition of HER2 and EGFR protein tyrosine kinases. To explore the relationship between the structures of the aforementioned classes of molecules and their HER2 inhibition, 3D-QSAR CoMFA analysis have been performed. The developed CoMFA model showed statistically significant results with good predictive ability.