Submission Details
Molecule(s):
CC1COC(c2ccc([S@](C)(=N)=O)cc2)CN(C)C1=O
Design Rationale:
the chiral core with R enantiomer close to proline 168 and H bonds with Glu 166 and with water molecule. the aromatic ring allows for pi-pi stacking interactions. the pyridine nitrogen binds to water at W116 with methyl group on the ring in the hydrophobic pocket. I ran physical-chemical property analysis and bioactivity binding using molinspiration software from Novartis research group and using lipinski's rule of 5 and 3/75 rule. The log P is less than 3 and TPSA is close to the cutoff of 75 angstroms squared,MW=268 and counting hydrogen bond acceptors and donors which means the drug will have reduced toxicity and also the drug will have about 85 percent oral bioavailability according to its TPSA value. Ran a calculation on bioactivity binding and it has much better inhibitor activity against proteases and enzymes rather than GPCRs,ion channels and kinases,because we are targeting a protease.