Submission Details
Molecule(s):
COc1cc(OC)c(C(=O)c2nc(O)sc2CCl)cc1OC
O=C(O)c1cc(C(=O)c2nc(O)sc2CCl)cc(S(=O)(=O)O)c1
COc1cc(N)c(C(=O)c2nc(O)sc2CCl)cc1OC
COc1ccc(C(=O)c2nc(O)sc2CCl)cc1OC
COc1ccc(OC)c(C(=O)c2nc(O)sc2CCl)c1
O=C(Cc1ccccn1)c1nc(O)sc1CCl
O=C(O)C(C(=O)c1nc(O)sc1CCl)c1ccsc1
COc1cccc(C(=O)c2nc(O)sc2CCl)c1
O=C(c1ccc2c(c1)OCO2)c1nc(O)sc1CCl
O=C(O)C(C(=O)c1nc(O)sc1CCl)c1ccccc1
O=C(O)CSC(=S)SCC(=O)c1nc(O)sc1CCl
O=C(c1cccc(O)c1)c1nc(O)sc1CCl
O=C(O)C1CC(C(=O)O)CC(C(=O)c2nc(O)sc2CCl)C1
O=C(Cc1c[nH]cn1)c1nc(O)sc1CCl
CC(=O)NC(Cc1c[nH]cn1)C(=O)c1nc(O)sc1CCl
CCOC(=O)CC(=O)c1nc(O)sc1CCl
O=C(NCCO)C(=O)NCCc1nc(O)sc1CCl
O=C(c1cnc2ccccc2n1)c1nc(O)sc1CCl
NCc1[nH]cc(CCC(=O)c2nc(O)sc2CCl)c1CC(=O)O
O=C(O)COCC(=O)c1nc(O)sc1CCl
O=C(O)CCC(=O)CCC(=O)c1nc(O)sc1CCl
CC(C)(C)c1cc(C(=O)O)cc(C(=O)c2nc(O)sc2CCl)c1
O=C(O)c1cccc(C(=O)c2nc(O)sc2CCl)n1
O=C(O)C1(O)CC(O)C(O)C(c2nc(O)sc2CCl)C1
CC(=O)NC(CC(N)=O)C(=O)c1nc(O)sc1CCl
NC(CSCC(=O)c1nc(O)sc1CCl)C(=O)O
CC(C(=O)O)C(=O)c1nc(O)sc1CCl
O=C(c1cnc2ccccc2c1)c1nc(O)sc1CCl
O=C(O)c1cc(C(=O)c2nc(O)sc2CCl)ccn1
O=C(O)CC(C(=O)c1nc(O)sc1CCl)c1ccccc1
O=C(c1cnc(Cl)c(Cl)c1)c1nc(O)sc1CCl
O=S(=O)(O)CCNC(CO)(CO)Cc1nc(O)sc1CCl
O=C(CCc1ccco1)c1nc(O)sc1CCl
O=C(O)c1cccc(C(=O)c2nc(O)sc2CCl)c1
Oc1nc(CCc2ccccn2)c(CCl)s1
NC(CCC(=O)NC(CCC(=O)c1nc(O)sc1CCl)C(=O)O)C(=O)O
O=C(O)CC(Br)C(=O)c1nc(O)sc1CCl
O=C(O)CC(Cl)C(=O)c1nc(O)sc1CCl
COc1cc(C(=O)c2nc(O)sc2CCl)cc(OC)c1OC
O=C(O)CC(O)(CC(=O)c1nc(O)sc1CCl)C(=O)O
O=C(CCc1nc2ccccc2[nH]1)c1nc(O)sc1CCl
O=C(c1nc(=O)[nH]c(=O)[nH]1)c1nc(O)sc1CCl
CC(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)c1nc(O)sc1CCl
CCCCOC(=O)CCC(=O)c1nc(O)sc1CCl
O=C(CCc1c[nH]cn1)c1nc(O)sc1CCl
O=C(O)CC(=O)c1nc(O)sc1CCl
CCOC(=O)CCC(=O)c1nc(O)sc1CCl
O=C(c1cc(=O)c2ccccc2o1)c1nc(O)sc1CCl
O=C(c1nc(O)sc1CCl)c1cnnc2ccccc12
COC(=O)CC(CC(=O)OC)c1nc(O)sc1CCl
CC1(C)OC(C(O)CO)C(C(CO)c2nc(O)sc2CCl)O1
NC(=O)NCC(N)C(=O)c1nc(O)sc1CCl
CCC(C(=O)O)C(=O)c1nc(O)sc1CCl
CCCCC(C(=O)O)C(=O)c1nc(O)sc1CCl
CC(=O)CC(=O)CCC(=O)c1nc(O)sc1CCl
O=C(O)c1cncc(C(=O)c2nc(O)sc2CCl)c1
COCCCOCCCc1nc(O)sc1CCl
NC(=O)NC(NC(N)=O)C(=O)c1nc(O)sc1CCl
O=C(O)CSCC(=O)c1nc(O)sc1CCl
O=C(CS(=O)(=O)O)c1nc(O)sc1CCl
O=C(O)C(O)C1OC(=O)C(O)C1c1nc(O)sc1CCl
NC(CCC(=O)Nc1cccc2ccccc12)C(=O)c1nc(O)sc1CCl
O=C(O)CC(CC(=O)c1nc(O)sc1CCl)C(=O)O
COC(=O)CCC(=O)c1nc(O)sc1CCl
O=C(O)CCC(=O)C(=O)c1nc(O)sc1CCl
NCC(=O)NC(CCC(=O)c1nc(O)sc1CCl)C(=O)O
Cc1nc(C)c(C(=O)c2nc(O)sc2CCl)cc1C(=O)O
NCC(=O)CCC(=O)c1nc(O)sc1CCl
COc1cc(OC)cc(C(=O)c2nc(O)sc2CCl)c1
Cc1cnc(C(=O)c2nc(O)sc2CCl)cn1
O=C(O)C(Br)C(Br)C(=O)c1nc(O)sc1CCl
O=C(O)CCC(=O)c1nc(O)sc1CCl
O=C(O)c1cc(=O)cc(C(=O)c2nc(O)sc2CCl)o1
NC(CC(C(=O)O)C(=O)c1nc(O)sc1CCl)C(=O)O
CC(=O)CCC(=O)c1nc(O)sc1CCl
O=C(CCc1cccc(O)c1)c1nc(O)sc1CCl
NC(=O)CCC(=O)c1nc(O)sc1CCl
O=C(O)C(O)C(O)C(=O)c1nc(O)sc1CCl
CC(C)OC(=O)CCC(=O)c1nc(O)sc1CCl
NC(CSCC(N)C(=O)c1nc(O)sc1CCl)C(=O)O
O=C(c1ccc(Cl)nc1)c1nc(O)sc1CCl
O=C(O)c1cc(C(=O)c2nc(O)sc2CCl)n[nH]1
O=C(O)c1ccc(C(=O)c2nc(O)sc2CCl)cn1
N#CC(Cc1cccc(O)c1)C(=O)c1nc(O)sc1CCl
Cc1ccc(C(=O)c2nc(O)sc2CCl)cn1
O=C(c1cncc(Br)c1)c1nc(O)sc1CCl
CC(CC(=O)O)(CC(=O)O)c1nc(O)sc1CCl
CC1(c2nc(O)sc2CCl)CCOC(=O)C1
Nc1ccc(C(=O)c2nc(O)sc2CCl)cn1
COCCC(=O)c1nc(O)sc1CCl
O=C(O)C1CCCC(C(=O)c2nc(O)sc2CCl)C1
Cc1[nH]cnc1Cc1nc(O)sc1CCl
O=C(c1cnccn1)c1nc(O)sc1CCl
COCCOCC(=O)c1nc(O)sc1CCl
CNC(CC(=O)c1nc(O)sc1CCl)C(=O)O
CC(N)(CCCN)C(=O)c1nc(O)sc1CCl
CC(=O)NC(CC(=O)c1nc(O)sc1CCl)C(=O)O
Oc1nc(C2(O)CCNCC2)c(CCl)s1
O=C(NCCc1nc(O)sc1CCl)c1cc(O)ccc1O
NC(CC(=O)c1nc(O)sc1CCl)C(=O)O
Design Rationale:
Chloroacetamides are well known inhibitors of cysteine proteases. This is set 6 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.