Submission Details
Molecule(s):
O=C(O)Cc1ccc(O)c(NC(=O)c2conc2CCl)c1
CC(=O)c1cc(Cl)sc1NC(=O)c1conc1CCl
COC(=O)C(CBr)CNC(=O)c1conc1CCl
O=C(NCC(O)CBr)c1conc1CCl
COc1ccc(O)c(NC(=O)c2conc2CCl)c1
O=C(NCC(O)CCl)c1conc1CCl
COc1ccc(NC(=O)c2conc2CCl)c(C(=O)O)c1
COC(=O)C(C)CNC(=O)c1conc1CCl
COc1ccc(OC)c(NC(=O)c2conc2CCl)c1
COC(=O)C(Cl)CNC(=O)c1conc1CCl
O=C(NCC(CBr)C(=O)O)c1conc1CCl
O=C(O)CC(NC(=O)c1conc1CCl)C(=O)O
CCOC(=O)C(Br)CNC(=O)c1conc1CCl
CCOC(=O)CNC(=O)CNC(=O)c1conc1CCl
O=C(NCC(O)CF)c1conc1CCl
O=C(NCC(Br)C(=O)O)c1conc1CCl
O=C(CBr)C(=O)CNC(=O)c1conc1CCl
CCOC(=O)CCNC(=O)c1conc1CCl
O=C(NCCCOC1CCCCO1)c1conc1CCl
NC(CNC(=O)c1conc1CCl)C(=O)O
O=C(Nc1cc(F)c(F)cc1O)c1conc1CCl
COC(=O)CC(CNC(=O)c1conc1CCl)OC
O=C(NCC(O)CO)c1conc1CCl
C=C(CNC(=O)c1conc1CCl)C(=O)O
O=C(Nc1cc(F)cc(F)c1O)c1conc1CCl
O=C(O)c1cc(F)ccc1NC(=O)c1conc1CCl
CC(NC(=O)c1conc1CCl)C(=O)O
CCOC(=O)CC(=O)NC(=O)c1conc1CCl
O=C(CCNC(=O)c1conc1CCl)c1ccccc1
CC(CO)NC(=O)c1conc1CCl
O=C(Nc1cc(F)cc(Cl)c1O)c1conc1CCl
CC(C)(CNC(=O)c1conc1CCl)C(=O)O
COC(=O)C(NC(=O)c1conc1CCl)C(=O)OC
CC(NC(=O)c1conc1CCl)C(N)=O
Nc1ccc(NC(=O)c2conc2CCl)c(C(=O)O)c1
O=C(O)C(=O)CNC(=O)c1conc1CCl
CCC(=O)CCNC(=O)c1conc1CCl
O=C(Nc1cc(F)cc(Br)c1O)c1conc1CCl
O=C(Nc1cc(F)ccc1O)c1conc1CCl
CCC(=O)CNC(=O)c1conc1CCl
CCOC(CCNC(=O)c1conc1CCl)OCC
Cc1ccc(NC(=O)c2conc2CCl)c(C(=O)O)c1
CC(=O)C(C)NC(=O)c1conc1CCl
COC(=O)CCNC(=O)c1conc1CCl
COc1ccc(NC(=O)c2conc2CCl)c(OC)c1
N#Cc1ccccc1CNC(=O)c1conc1CCl
O=C(Nc1ccc(Cl)cc1O)c1conc1CCl
O=C(NCC1CCCCO1)c1conc1CCl
COC(=O)CC(=O)NC(=O)c1conc1CCl
O=C(Nc1cccc(F)c1C(=O)O)c1conc1CCl
CC(O)CNC(=O)c1conc1CCl
CCOC(=O)CC(=O)CNC(=O)c1conc1CCl
CSc1ccc(NC(=O)c2conc2CCl)c(C(=O)O)c1
O=C(Nc1cc(O)ccc1O)c1conc1CCl
O=C(Nc1ncccc1O)c1conc1CCl
O=C1NCC(CNC(=O)c2conc2CCl)O1
Nc1cccc(NC(=O)c2conc2CCl)c1C(=O)O
COCCOCCNC(=O)c1conc1CCl
CC(C)(NC(=O)c1conc1CCl)C(=O)O
COC(CCNC(=O)c1conc1CCl)OC
C=CCOC(=O)C(C)(C)NC(=O)c1conc1CCl
CC(=O)OCCNC(=O)c1conc1CCl
CCOC(=O)C(NC(=O)c1conc1CCl)C(C)=O
COC(=O)CC(=O)CNC(=O)c1conc1CCl
N=Nc1ccccc1NC(=O)c1conc1CCl
CCOC(CNC(=O)c1conc1CCl)OCC
CCC(NC(=O)c1conc1CCl)C(=O)OC
O=C(NCCCO)c1conc1CCl
O=C(CCl)CNC(=O)c1conc1CCl
O=C(CCCNC(=O)c1conc1CCl)c1ccc(O)cc1
CC(=O)C(NC(=O)c1conc1CCl)C(=O)N(C)C
O=C(O)CCNC(=O)c1conc1CCl
C=CCOC(=O)CNC(=O)c1conc1CCl
Nc1cc(Cl)c(O)c(NC(=O)c2conc2CCl)c1
O=C(Nc1cccc(C(=O)O)c1O)c1conc1CCl
NC(=O)CCNC(=O)c1conc1CCl
N=C(N)SCc1ccc(NC(=O)c2conc2CCl)cc1
O=C(NCS(=O)(=O)c1ccccc1)c1conc1CCl
O=C(O)c1cc(Cl)ccc1NC(=O)c1conc1CCl
COC(=O)C(NC(=O)c1conc1CCl)C(C)=O
COC(=O)c1cc(Cl)ccc1NC(=O)c1conc1CCl
O=C(Nc1ncccc1C(=O)O)c1conc1CCl
CC(=O)C(NC(=O)c1conc1CCl)C(C)=O
Nc1ccc(O)c(NC(=O)c2conc2CCl)c1
O=C(O)CNC(=O)c1conc1CCl
Nc1cc(Br)c(O)c(NC(=O)c2conc2CCl)c1
COc1cccc(NC(=O)c2conc2CCl)c1O
O=C(NCC1OCCO1)c1conc1CCl
CCOC(=O)C(C)(C)NC(=O)c1conc1CCl
O=C(Nc1ccc(F)cc1O)c1conc1CCl
CCC(NC(=O)c1conc1CCl)C(=O)O
O=C(NCCS(=O)(=O)O)c1conc1CCl
CC(=O)c1cc(Cl)ccc1NC(=O)c1conc1CCl
O=C(NCCC(O)CBr)c1conc1CCl
Cc1ccc(NC(=O)c2conc2CCl)c(O)c1
CCOC(=O)C(CC)NC(=O)c1conc1CCl
CCCOC(=O)CNC(=O)c1conc1CCl
O=C(Nc1cccc2cccnc12)c1conc1CCl
COC(CNC(=O)c1conc1CCl)OC
O=C(NCC1CCCO1)c1conc1CCl
Design Rationale:
Chloroacetamides are well known inhibitors of cysteine proteases. This is set 3 of 6 novel ChloroMethyl- Heteroaromatics with commercially available R-group substituents which are predicted to bind to 6WNP using the THINK software (https://treweren.com). No detailed reactivity calculations have been completed at this time but it is expected that some of these series will show greater reactivity and more reversibility than chloroacetamides.
Other Notes:
SD files of the docked molecules are available. More series have been docked.