Conor Graham Thesis - Results to Include?

[mattodd]

@ConorGraham carried out a very nice project at Sydney Uni on late stage functionalisation that was mostly focused on organic chem, but in which the methods were applied to OSM compounds.

The findings were summarised by Conor in the Series 4 wiki here. The thesis is available... where? Perhaps we never shared it, since it's not in the relevant place.

OK for us to share it @ConorGraham?

And did you put all the potency values in the Master List?

We need to assess whether compounds from the thesis should go into the Series 4 paper. There are some nice result pairs (where compounds have been assessed in the blood stage potency assay before and after modification) and there are some nice crystal structures we could include too. e.g. oxidations and trifluoromethylations in the 8-position.

@edwintse can you please assess if there are things in the thesis that we could/should include in the paper? Can post screenshots of the relevant bits for consultation below for discussion.

[edwintse]

I've uploaded Conor's honours thesis to the relevant place. I'll have a look to see if there's things worth including in the paper and update here afterwards.

[edwintse]

I think it would be a good idea to include the crystal structure of MMV897698 (the simple ether compound) since it's the basis of most other compounds. We could squeeze in the 8-OH and 8-CF3 derivatives in the first SAR figure since they both show loss in activity after modification.

The 2 RHS pyridine compounds (regular and 8-CF3) are less interesting even though there are also crystal structures as they're both inactive.

The 3 crystal structure files have been uploaded to the code tab (here).

[cdsouthan]

Did we submit to get CCDC accession numbers for these crystal structures? https://www.ccdc.cam.ac.uk

…

On Mon, Feb 8, 2021 at 3:46 AM Edwin Tse ***@***.***> wrote: I think it would be a good idea to include the crystal structure of MMV897698 (the simple ether compound) since it's the basis of most other compounds. We could squeeze in the 8-OH and 8-CF3 derivatives in the first SAR figure since they both show loss in activity after modification. The 2 RHS pyridine compounds (regular and 8-CF3) are less interesting even though there are also crystal structures as they're both inactive. [image: Untitled Wiley Document-5] <https://user-images.githubusercontent.com/18062981/107170217-e7c06280-6a13-11eb-9ebe-00aba10ec280.jpeg> The 3 crystal structure files have been uploaded to the code tab (here <https://github.com/OpenSourceMalaria/OSMSeries4Paper1/tree/master/Experimental/Conor%20Crystal%20Structures> ). — You are receiving this because you are subscribed to this thread. Reply to this email directly, view it on GitHub <#33 (comment)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AA4KXE6SUXJ4K2MT2KLLH33S55F6XANCNFSM4WTYPZ3A> .

[mattodd]

Hey @edwintse - did the xstal structure make it into the SI? And the other two compounds (the 8-OH and 8-CF3 derivatives) in the paper? Just wanting to close this out.

I don't know if the xstal structure/data were deposited in CCDC @cdsouthan - would someone be willing to check?

[edwintse]

@mattodd None of the compounds made it into the paper so the crystal structures weren't included. Did you want to put in the crystal structures in the SI anyway?