Submission Details
Molecule(s):
Cc1c(C#N)nc2cc(Cl)cc(Cl)c2c1C(=O)N[C@H](C=O)[C@@H]1C[C@H]1CO
Design Rationale:
favorable binding energy estimate, aldehyde from prodrug as before, 2-methylolcyclopropy OH might h-bond to PHE 140, and the aldehyde is positioned near CYS 145, so it might irreversibly bind as in (2020) Nat Commun 11: 4417-4417.
Other Notes:
appears like it won't inhibit HERG or be too metabolically labile from http://biosig.unimelb.edu.au/pkcsm/prediction, of course the usual caveats apply.