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Desirable Compounds Not Yet Synthesised

Mat Todd edited this page Sep 26, 2019 · 29 revisions

Furanyl analogue:

SMILES: NC1=C2C(C=C(C3=CC=CC(S(=O)(N)=O)=C3)O2)=NC=N1 InChI=1S/C12H10N4O3S/c13-12-11-9(15-6-16-12)5-10(19-11)7-2-1-3-8(4-7)20(14,17)18/h1-6H,(H2,13,15,16)(H2,14,17,18)

Laboratory efforts are currently going towards producing the furanyl analogue of OSM-S-106 (image above) - Early discussion of synthetic chemistry, up-to-date Google Doc describing detailed synthetic progress.

Thieno[2,3‐c]pyridine analogue (proposed by @mfernflower)

NC=1N=CC=C2C1SC(=C2)C=2C=C(C=CC2)S(=O)(=O)N IPIRNZZMWQZXIW-UHFFFAOYSA-N

Other possible molecules of interest:

The below set of compounds were proposed by Mfernflower based on the similarity of the S3 hit to the natural product ca(r)boxamycin:

A series of "truncated" analogues lacking the sulfonamide were proposed by an joint effort between MFernflower and Tha:

In the course of predictive work performed by Vito Spadaveccio, a number of S3 analogues were predicted as binders for the putative target, CLK1.

...including the "inverted" thienopyrimidine in which the sulfur atom faces south rather than north.