Table 4. Scaffolds Identified by the Medicinal Chemistry Team for In Silico Profiling^a.

^acChromLogD calculated using GSK predictive software. Colored as green <4 and amber >4. cpK_a calculated using ACD labs pK_a calculator for the most basic nitrogen on the bi-cycle. Colored as green if >compound 4 (4.4) and amber if <compound 4. cAq. Sol (pH 7.4) mg/mL is GastroPlus calculated aqueous solubility at pH 7.4, colored green if >compound 4 and amber if ≤compound 4. Synthesis color scheme: green = desired compound synthesized, orange = alternative analogue synthesized (e.g., no F or phenyl instead of morpholinyl), red = not synthesized (no successful route or abandoned due to SAR learnings).