Submission Details

RAI-NOV-2f6a9876
Molecule(s):
CN(C)C(=O)C[C@@H]1CN(C(=O)c2cnn3c2CCC3)c2ccc(Cl)cc21

RAI-NOV-2f6a9876-1

CN(C)C(=O)C[C@@H]1CN(C(=O)c2cnn3c2CCC3)c2ccc(Cl)cc21

N[C@H]1CCn2ncc(C(=O)N3C[C@@H](c4ccccc4)[C@@H]4CCC[C@H]43)c2C1

RAI-NOV-2f6a9876-2

N[C@H]1CCn2ncc(C(=O)N3C[C@@H](c4ccccc4)[C@@H]4CCC[C@H]43)c2C1

NCc1cncc(C(=O)N2C[C@@H](c3ccccc3)[C@@H]3CCC[C@@H]32)c1

RAI-NOV-2f6a9876-3

NCc1cncc(C(=O)N2C[C@@H](c3ccccc3)[C@@H]3CCC[C@@H]32)c1

Cn1cc(C(=O)N2C[C@@H](c3ccccc3)[C@@H]3CCCC[C@H]32)cn1

RAI-NOV-2f6a9876-4

Cn1cc(C(=O)N2C[C@@H](c3ccccc3)[C@@H]3CCCC[C@H]32)cn1

NCCn1cc(C(=O)N2CC3(CCC3)c3cc(Br)ccc32)cn1

RAI-NOV-2f6a9876-5

NCCn1cc(C(=O)N2CC3(CCC3)c3cc(Br)ccc32)cn1

O=C(N1Cc2ccccc2[C@H](c2ccccc2)C1)[C@]1(F)CCCOC1

RAI-NOV-2f6a9876-6

O=C(N1Cc2ccccc2[C@H](c2ccccc2)C1)[C@]1(F)CCCOC1

OC[C@@]1(F)CCN(c2nc(-c3cccnc3)nc3sc4c(c23)CCC4)C1

RAI-NOV-2f6a9876-7

OC[C@@]1(F)CCN(c2nc(-c3cccnc3)nc3sc4c(c23)CCC4)C1

Design Rationale:

This is a follow-up submission to RAI-NOV-c18, using the MPro-X0434 fragment structure again and keeping synthetic accessibility in mind. Compounds were selected by a shape-based similarity searching algorithm followed by docking and scoring, and finally visual inspection. All proposed compounds are from the REAL space and therefore accessible using Enamine's chemistry. The REAL space building block identifiers are: s11__5582044__14916256 s240690__10872146__13777356 s240690__10872146__13902254 s22__9017578__134190 s240690__12297612__15499792 s22__2019588__14580422 s27__9878126__61014

Other Notes:

Joint submission Rainer Wilcken & John Manchester

Inspired By:
Discussion:

Contributor: Rainer Wilcken, Novartis Institutes for Biomedical Research (NIBR) - Thu, 02 Apr 2020 21:18:32 +0000