All Blogs | Help | Support | About
x This LabTrove instance has just been upgraded to 2.3, to see what new check out the documentation, http://www.labtrove.org/documentation/
30th January 2014 @ 05:02

Hi,

This week I am starting my honours project at USyd with Mat Todd and Alice Williamson. I’ll be working on the OSM project, specifically focussing on the Series 4 Triazolopyrazines.

Alice has been looking into synthesising the trifluoromethyl form of the below compound since the difluoro form is particularly difficult to make.

My first task was to search PubChem and ChEMBL for similar compounds to see if anyone else had made any. I plugged MMV669844 into PubChem first, adjusting the similarity down to >80% before obtaining any results. 127 compounds were found (example here), and other than two analogs of the above structure (added by Chris Southan for ease of comparison), they all looked rather different.

I then searched for MMV669844 in ChEMBL, this time adjusting the similarity down to >70% before finding any similar structures. The compound with the highest similarity (79.77% similarity) can be seen here.

This compound was also quite dissimilar, and a scan of the rest of the compounds in both PubChem and ChEMBL didn’t yield any compounds with any greater similarity to MMV669844. Series 4 are therefore quite a unique set of molecules as there are no known compounds at 80% similarity or above. Note that this corroborates with a search that Chris Southan performed back in December 2013 detailed on his blog here.

Joanna

Attached Files
Screen shot 2014-01-30.png