Submission Details
Molecule(s):
NAU-LAT-64bf4c5d-1
Duplicate of:
ALP-POS-8b8a49e1-2
O=C1CC(NC(=O)C2CCOc3ccc(Cl)cc32)c2ccccc21
O=C1CN(C(=O)C2CCOc3ccc(Cl)cc32)c2ccccc21
O=C1CC(C(=O)NC2CCOc3ccc(Cl)cc32)c2ccccc21
O=C1CC(C(=O)N2CCOc3ccc(Cl)cc32)c2ccccc21
O=C1CN(C(=O)NC2CCOc3ccc(Cl)cc32)c2ccccc21
O=C1CN(C(=O)OC2CCOc3ccc(Cl)cc32)c2ccccc21
Design Rationale:
Recently published screening of fragments (10.1002/anie.202109965) identified a fragment, which is similar in both structure and binding pose (PDB: 7P51) to the lead inhibitors on Moonshot project. Most importantly, the indanone moiety of the fragment almost identically overlaps with the isoquinoline moiety in lead structures, thus indanone might be used as a bioisosteric replacement. This change adds another stereocentre, but could improve logP, f(sp3), metabolism etc. Some simple structures are proposed to check this hypothesis.