Submission Details

STU-CHA-5350f95a
Molecule(s):
O=C1CN(C(=O)NCc2ccc(Cl)cc2CN2CCN(C(=O)CCl)CC2)CCN1

STU-CHA-5350f95a-1

O=C1CN(C(=O)NCc2ccc(Cl)cc2CN2CCN(C(=O)CCl)CC2)CCN1

piperazine-chloroacetamide Ordered Check Availability on Manifold View
Design Rationale:

Combination of covalent fragment x0770 with non-covalent x1249. Compound not docked. Terminal amide of piperazinone looking to make interactions with Thr 190 and Gln192 filling a similar pocket to occupied by the sulfonamide in x0195. Parent urea (STU-CHA-6ca) scored highly in docking

Inspired By:
Discussion:

Contributor: Stuart Ward, Charles River Laboratories - Thu, 02 Apr 2020 15:49:51 +0000