Submission Details
Molecule(s):
COc1ccc(-n2cc(CN3CCN(C(=O)CCl)CC3)nn2)cc1
COc1cccc(-n2cc(CN3CCN(C(=O)CCl)CC3)nn2)c1
COc1ccccc1-n1cc(CN2CCN(C(=O)CCl)CC2)nn1
Design Rationale:
Looking at the fragment (x1386) that is covalently bonded inside the pocket, there is potential for incorporating a rigid tail with a hydrophilic end that is exposed to solvent. Replacing the thiophene with a triazole moiety allows the incorporation of the tail.
Other Notes:
The synthesis of this molecule should be fairly easy and cheap. Triazole is a great functional group to install on an inhibitor. For parallel synthesis, triazole moiety allows for fine-tuning the inhibitor (various azides to couple to the alkyne on the x1386 fragment)