Desirable Compounds Not Yet Synthesised
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)
Significant laboratory efforts were directed towards producing the furanyl analogue of OSM-S-106 (above) - Early discussion of synthetic chemistry, up-to-date Google Doc describing detailed synthetic progress. Update on prgress from July 2020. See also Tha's lab notebook. To date (2023) the compound has not been made.
There was a suggestion that the furan would be less potent if binding to a proposed kinase target, PKA.
NC=1N=CC=C2C1SC(=C2)C=2C=C(C=CC2)S(=O)(=O)N
IPIRNZZMWQZXIW-UHFFFAOYSA-N
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.
Several compounds were suggested as a result of modeling studies with the potential kinase target PKA.
The Benzoimidazole: InChI=1S/C13H12N4O2S/c14-10-5-2-6-11-12(10)17-13(16-11)8-3-1-4-9(7-8)20(15,18)19/h1-7H,14H2,(H,16,17)(H2,15,18,19) shown at https://github.com/OpenSourceMalaria/OSM_To_Do_List/issues/11