Submission: NAU-LAT-f723e322

NAU-LAT-f723e322

Molecule(s):

NAU-LAT-f723e322-1
Duplicate of:
DAR-DIA-fb20be43-11

CC(=O)NCCc1c[nH]c2c(CN3CCN(C(=O)CCl)CC3)cc(F)cc12

Duplicate piperazine-chloroacetamide Check Availability on Manifold View

NAU-LAT-f723e322-2

CC(=O)NCCc1c[nH]c2c(CN3CCN(C(=O)C#N)CC3)cc(F)cc12

Check Availability on Manifold View

NAU-LAT-f723e322-3

Cc1cccc(Nc2ccc(C(=O)CCl)cc2NS(C)(=O)=O)c1

Check Availability on Manifold View

NAU-LAT-f723e322-4

C=CC(=O)N1CCN(S(C)(=O)=O)CC1c1ccccc1

Made Check Availability on Manifold View

NAU-LAT-f723e322-5

Cc1ccc(NCc2ccccc2)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

piperazine-chloroacetamide Check Availability on Manifold View

NAU-LAT-f723e322-6

Cc1cc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)no1

Check Availability on Manifold View

Design Rationale:

Compounds designed by eye, attempting to combine both covalent and non-covalent fragments. Some scaffolds of fragments were changed to ensure the appropriate geometry for combining the fragments. The idea behind nitrile - besides attemping to create a less toxic warhead, several covalent fragments show the adjacent amide oxygen interaction with Gly143. Almost all other other warheads would shift the oxygen relative to Gly143.