Submission Details
Molecule(s):
Cc1cccc(NC2CCN(C(=O)CCl)CC2)c1
CC(=O)NCCc1c[nH]c2c(CC3CCN(C(=O)CCl)CC3)cc(F)cc12
CC(=O)NCCc1c[nH]c2c(NC3CCN(C(=O)CCl)CC3)cc(F)cc12
NS(=O)(=O)c1ccc2ccc(CC3CCN(C(=O)CCl)CC3)cc2c1
NS(=O)(=O)c1ccc2ccc(NC3CCN(C(=O)CCl)CC3)cc2c1
CCNc1ncc(C#N)cc1CC1CCN(C(=O)CCl)CC1
CCNc1ncc(C#N)cc1NC1CCN(C(=O)CCl)CC1
Cc1cc(Cl)cc(CC2CCN(C(=O)CCl)CC2)c1
Cc1cc(Cl)cc(NC2CCN(C(=O)CCl)CC2)c1
Cc1cccc(N(c2ccc(Br)s2)C2CCN(C(=O)CCl)CC2)c1
Cc1cccc(N(c2ccc(Cl)s2)C2CCN(C(=O)CCl)CC2)c1
Cc1cccc(N(c2ccc(N)s2)C2CCN(C(=O)CCl)CC2)c1
Design Rationale:
x0692, x0770 and x0830 are all chloroacetamides off of piperazines that adopt very similar conformations. Since piperazine chloroacetamides are more reactive from piperidine chloroacetamides, I switched all designs to piperidines with either a CH2 or NH linker (more synthesizable?) These poses were merged with: x0104, x0195, x0161, x0305, x1334