Topic automatically created for discussing the designs at:
https://covid.postera.ai/covid/submissions/CHO-MSK-a31cca77
I’m guessing (analogy with SM03 from SAMPL6 pKa challenge) that CHO-MSK-a31cca77-1 could have pKa close to 7 and I’d expect CHO-MSK-a31cca77-4 to be more acidic. 1,3,4-Oxadiazoles are typically more polar than their 1,2,4-oxadiazole regioisomers as discussed in this article. I recall pKa values being measured at AstraZeneca for analogs of these compounds and I could make some enquiries if this would be helpful.