Submission Details

Molecule(s):
Cc1c(C#N)nc2cc(Cl)cc(Cl)c2c1C(=O)N[C@H](C=O)[C@H]1C[C@@H]1CO

CLI-TLC-c32d07cb-1

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, as shown in the attached file the cyclopropyl OH might h-bond to HIS 163, 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.

Inspired By:
Download PDB File
Discussion: