Submission Details

PAU-WEI-f734c343
Molecule(s):
CC(=O)NCCc1c[nH]c2c(C(c3ccc(Br)s3)N3CCN(C(=O)CCl)CC3)cccc12

PAU-WEI-f734c343-1

CC(=O)NCCc1c[nH]c2c(C(c3ccc(Br)s3)N3CCN(C(=O)CCl)CC3)cccc12

piperazine-chloroacetamide Check Availability on Manifold View
N#Cc1ccc(CNC(=O)N2CCOCC2)c(C(c2ccc(Br)s2)N2CCN(C(=O)CCl)CC2)c1

PAU-WEI-f734c343-2

N#Cc1ccc(CNC(=O)N2CCOCC2)c(C(c2ccc(Br)s2)N2CCN(C(=O)CCl)CC2)c1

CCNc1ncc(C#N)cc1C(c1ccc(Br)s1)N1CCN(C(=O)CCl)CC1

PAU-WEI-f734c343-3

CCNc1ncc(C#N)cc1C(c1ccc(Br)s1)N1CCN(C(=O)CCl)CC1

piperazine-chloroacetamide Check Availability on Manifold View
Design Rationale:

Merged non-covalent fragments x0104, x1249, x0305 with covalent fragments x0830, x1385 based on overlap.

Other Notes:

New stereocenter. Straightforward synthesis by reductive amination as key step.

Inspired By:
Discussion:

Contributor: Paul Gehrtz, Weizmann Institute - Tue, 31 Mar 2020 09:05:17 +0000