Submission Details

Molecule(s):
CCC(C)C1OC2(CCC1C)CC1CC(C/C=C(/C)C(OC3CC(OC)C(OC4CC(OC)C(O)C(C)O4)C(C)O3)C(C)/C=C\C=C3\COC4C(O)C(C)=CC(C(=O)O1)C34O)O2

FRA-DIA-6d2bfd8c-1

CCC(C)C1OC2(CCC1C)CC1CC(C/C=C(/C)C(OC3CC(OC)C(OC4CC(OC)C(O)C(C)O4)C(C)O3)C(C)/C=C\C=C3\COC4C(O)C(C)=CC(C(=O)O1)C34O)O2


Design Rationale:

This is invermectin - putting it online in case it happens to be on the shelves at Enamine. There's a (pretty dubious) suggestion from a computational study that it might bind to Mpro - which is worth us testing, though only (!!) if it's trivial to feed into our test cascade.

Other Notes:

Found the study here: https://c19ivermectin.com/, it's a chemrxiv preprint: Francés-Monerris et al., ChemRxiv, doi:10.26434/chemrxiv.12782258.v1 If they'd stuck to presenting their numbers it'd have been fine, but they just couldn't resist stating conclusions, which is duly hackle-raising.

Discussion: