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OpenSourceMycetoma / Series-1-Fenarimols

Open Source Mycetoma's First Series of Molecules
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[Molecule idea] Expanded heme binding motif #19

Closed MFernflower closed 4 years ago

MFernflower commented 5 years ago

A random shower thought got me to think about what would happen if we had expanded the heme binding motif from one aromatic ring to a bicyclic aromatic system?

I propose an analogue of EPL-BS0495:

Thoughts everyone? @mattodd @dmitrij176

quin

Needed precursor: http://www.matrixscientific.com/127564.html 10 grams for under 40 USD


InChI=1S/C23H23ClFN3O2/c1-2-30-23(29)28-11-9-27(10-12-28)22(19-8-7-18(24)14-20(19)25)17-13-16-5-3-4-6-21(16)26-15-17/h3-8,13-15,22H,2,9-12H2,1H3

PCAUGHBSHJKAOO-UHFFFAOYSA-N 

ClC1=CC(=C(C=C1)C(N1CCN(CC1)C(=O)OCC)C=1C=NC2=CC=CC=C2C1)F

Swiss ADME cLogP: 4.17
dmitrij176 commented 4 years ago

Interesting idea. @MFernflower is it a novel or a known molecule? Also, how does the incorporation of a bicyclic ring system will affect compound solubility? It will probably be less soluble, no?

MFernflower commented 4 years ago

This novel compound is more of a SAR probe than anything else - the only clogp package I have access to reported around 4.5 @dmitrij176

Could you run the molecule through something like StarDrop?

MFernflower commented 4 years ago

Big thanks to the University of Washington for making this molecule!!!!!!!!!!!!!!!!!!

fantasy121 commented 4 years ago

That is an interesting molecule idea. Love your random shower thoughts @MFernflower