Submission Details
Molecule(s):
NC(CSCC(N)C(=O)Oc1csc(CCl)n1)C(=O)O
CCOCCOCCOc1csc(CCl)n1
CN(C)CCOCCOc1csc(CCl)n1
O=C(O)CCCC(=O)C(=O)Oc1csc(CCl)n1
C=COCCOCCOc1csc(CCl)n1
NCCOCCOc1csc(CCl)n1
OCCOCCOc1csc(CCl)n1
OCCSCCSCCOc1csc(CCl)n1
O=C(O)CSCC(=O)Oc1csc(CCl)n1
O=S(=O)(O)CCCN1CCN(CCOc2csc(CCl)n2)CC1
CC(C)(COc1csc(CCl)n1)C(O)C(=O)NCCC(=O)O
O=C(COc1csc(CCl)n1)C(O)C(O)CO
O=c1[nH]c(=O)n(C2CC(O)C(COc3csc(CCl)n3)O2)cc1F
NCCOCCC(N)C(=O)Oc1csc(CCl)n1
Nc1ccc(SCCOc2csc(CCl)n2)c(N)c1
Cc1cn(C2CC(F)C(COc3csc(CCl)n3)O2)c(=O)[nH]c1=O
N=c1ccn2c(n1)OC1C(O)C(COc3csc(CCl)n3)OC12
O=c1[nH]c(=O)n(C2CCC(COc3csc(CCl)n3)O2)cc1F
O=C(NCCO)C(=O)NCCOc1csc(CCl)n1
OCCNCCNCCOc1csc(CCl)n1
CCC(C)C(NC(=O)Cc1c[nH]c2ccccc12)C(=O)Oc1csc(CCl)n1
NC(CSCC(=O)Oc1csc(CCl)n1)C(=O)O
NC(CC(C(=O)O)C(=O)Oc1csc(CCl)n1)C(=O)O
Cc1cn(C2CCC(COc3csc(CCl)n3)O2)c(=O)[nH]c1=O
O=C1c2ccccc2C(=O)N1CCCOc1csc(CCl)n1
CC(C)C(NC(=O)Cc1c[nH]c2ccccc12)C(=O)Oc1csc(CCl)n1
CC(C)CC(NC(=O)Cc1c[nH]c2ccccc12)C(=O)Oc1csc(CCl)n1
O=C(CSc1ncccn1)Oc1csc(CCl)n1
CC(=O)N1CC(Oc2csc(CCl)n2)CC1C(=O)O
O=C(O)C(C(=O)Oc1csc(CCl)n1)c1ccccc1
O=C(O)CNCCNCC(=O)Oc1csc(CCl)n1
O=C1C=C2C(=CCOC2Oc2csc(CCl)n2)O1
OCCCSCCCOc1csc(CCl)n1
NCC(CCC(N)C(=O)O)Oc1csc(CCl)n1
O=C(O)C(CCN1C(=O)c2ccccc2C1=O)Oc1csc(CCl)n1
CC(N)C(=O)NC(C)C(=O)Oc1csc(CCl)n1
O=C(O)C(C(=O)Oc1csc(CCl)n1)c1ccsc1
O=S(=O)(O)CC(O)CN1CCN(CCOc2csc(CCl)n2)CC1
CC(C)(COc1csc(CCl)n1)C(O)C(=O)NCCCO
O=C(CSc1ccncc1)Oc1csc(CCl)n1
NC(=O)CN(CC(=O)O)CC(=O)Oc1csc(CCl)n1
O=C(Cc1ccc2c(c1)OCO2)Oc1csc(CCl)n1
O=C(O)CN(CC(=O)O)CC(=O)Oc1csc(CCl)n1
COc1ccc(CC(=O)Oc2csc(CCl)n2)cc1OC
O=S(=O)(O)CCN(CCO)CCOc1csc(CCl)n1
O=C(NCCOc1csc(CCl)n1)c1cc(O)ccc1O
Cn1cncc1CC(N)C(=O)Oc1csc(CCl)n1
CC(=O)OCC(COC(C)=O)Oc1csc(CCl)n1
OC1CC(O)CC(Oc2csc(CCl)n2)C1
OCCCCC(O)COc1csc(CCl)n1
CC(=O)CC(=O)CCC(=O)Oc1csc(CCl)n1
COc1cc(CC(=O)Oc2csc(CCl)n2)ccc1O
O=C(O)CCC(=O)CC(=O)Oc1csc(CCl)n1
COc1cccc(CC(=O)Oc2csc(CCl)n2)c1
O=S(=O)(O)C(Oc1csc(CCl)n1)c1cccnc1
CCCC(NC(=O)C(C)N)C(=O)Oc1csc(CCl)n1
CNC(C)C(Oc1csc(CCl)n1)c1ccc(O)cc1
CC1(C)OC(C(O)CO)C(C(CO)Oc2csc(CCl)n2)O1
CNCC(Oc1csc(CCl)n1)C(O)C(O)C(O)CO
O=C(CO)C(O)C(O)C(O)COc1csc(CCl)n1
O=c1[nH]c(=O)n(C2OC(COc3csc(CCl)n3)C(O)C2O)cc1F
NCC(Oc1csc(CCl)n1)C(O)C(O)C(O)CO
O=C(Oc1csc(CCl)n1)C1Cc2ccccc2CN1
O=C(CN1C(=O)CSC1=S)Oc1csc(CCl)n1
CC(C)NCC(Oc1csc(CCl)n1)c1ccc(O)c(O)c1
O=C(CCc1nc2ccccc2[nH]1)Oc1csc(CCl)n1
CCCCC(C(=O)O)C(=O)Oc1csc(CCl)n1
O=C(O)CC(C(=O)Oc1csc(CCl)n1)C1CCCCC1
O=C(O)CC(C(=O)O)C(Oc1csc(CCl)n1)C(=O)O
OCCSCCOc1csc(CCl)n1
CC1(C)OCC(C(Oc2csc(CCl)n2)C(=O)O)O1
COC1=CC(=O)C=C(COc2csc(CCl)n2)C1=O
O=C1NC2CSC(CCCCC(=O)Oc3csc(CCl)n3)C2N1
O=C(Cc1cccc(O)c1)Oc1csc(CCl)n1
O=C(Cc1c[nH]c2ccc(O)cc12)Oc1csc(CCl)n1
NCC(=O)NC(CCC(=O)Oc1csc(CCl)n1)C(=O)O
O=c1[nH]c(=O)n(C2CC(O)C(COc3csc(CCl)n3)O2)cc1Cl
NC(C(=O)O)C(Oc1csc(CCl)n1)c1ccc(O)c(O)c1
CC(Oc1csc(CCl)n1)c1ccncc1
O=c1n(CCO)c(=O)n(CCOc2csc(CCl)n2)c(=O)n1CCO
O=C(COc1csc(CCl)n1)C(O)CO
O=C(CCc1ccco1)NCC(=O)Oc1csc(CCl)n1
Cc1cc(CO)c(O)c(COc2csc(CCl)n2)c1
O=C(Cc1ccc(O)c(Cl)c1)Oc1csc(CCl)n1
O=C1OC(C(O)C(O)COc2csc(CCl)n2)C(O)C1O
OCCCCCCCCOc1csc(CCl)n1
O=C(O)CCSCCC(=O)Oc1csc(CCl)n1
CNCC(Oc1csc(CCl)n1)c1ccc(O)c(O)c1
CN(CC(=O)O)CC(=O)Oc1csc(CCl)n1
CC(C(=O)O)C(C)C(=O)Oc1csc(CCl)n1
O=C(O)CC(=O)CC(=O)Oc1csc(CCl)n1
CNCC(Oc1csc(CCl)n1)c1ccc(O)c(OC)c1
CC(N)C(Oc1csc(CCl)n1)c1ccc(O)c(O)c1
OCC(COc1csc(CCl)n1)OCc1ccccc1
CCCCOC(=O)CCC(=O)Oc1csc(CCl)n1
O=S(=O)(O)CCNC(CO)(CO)COc1csc(CCl)n1
O=C(O)CNCC(=O)Oc1csc(CCl)n1
O=C(O)C1=CC(Oc2csc(CCl)n2)C(O)C(O)C1
O=C(O)COCC(=O)Oc1csc(CCl)n1
OCCOCC#CCOCCOc1csc(CCl)n1
Design Rationale:
Chloroacetamides are well known inhibitors of cysteine proteases. This is set 5 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.