Submission Details
Molecule(s):
O=c1n(C2OC(CO)C(O)C2O)ccc(=S)n1-c1c[nH]nc1CCl
O=c1c(F)cn(C2OC(CO)C(O)C2O)c(=O)n1-c1c[nH]nc1CCl
Cc1cn(C2OC(CO)C(O)C2O)c(=O)n(-c2c[nH]nc2CCl)c1=O
O=c1c(I)cn(C2OC(CO)C(O)C2O)c(=O)n1-c1c[nH]nc1CCl
O=c1c(Br)cn(C2OC(CO)C(O)C2O)c(=O)n1-c1c[nH]nc1CCl
O=CN(Cn1nnc2ccccc21)c1c[nH]nc1CCl
O=C(O)CC(Nc1c[nH]nc1CCl)C(=O)O
N=C(N)SCCNc1c[nH]nc1CCl
NC(=O)CC(Nc1c[nH]nc1CCl)C(=O)O
O=C(Cc1ccccc1)NCCN(O)c1c[nH]nc1CCl
OCCOCCN1CCN(c2c[nH]nc2CCl)CC1
Cc1cn(-c2c[nH]nc2CCl)c2nc(N)nc(=O)c-2n1
O=C(O)CNCCN(CC(=O)O)c1c[nH]nc1CCl
COC(=O)CCC(=O)CNc1c[nH]nc1CCl
CCOC(CNc1c[nH]nc1CCl)OCC
NC(=O)NCC(Nc1c[nH]nc1CCl)C(=O)O
O=C(O)CNC(=O)CNc1c[nH]nc1CCl
COC1C=CC(CNc2c[nH]nc2CCl)(OC)O1
NC(CCC(O)CNc1c[nH]nc1CCl)C(=O)O
CN(c1c[nH]nc1CCl)C(CC(=O)O)C(=O)O
CCOC(=O)C(CCSC)Nc1c[nH]nc1CCl
COC(=O)C(Nc1c[nH]nc1CCl)C(C)C
CCOC(=O)C(Nc1c[nH]nc1CCl)C(C)C
O=C(O)CCC(Nc1c[nH]nc1CCl)C(=O)O
OCc1ccccc1Sc1ccccc1CNc1c[nH]nc1CCl
COC(=O)C(Nc1c[nH]nc1CCl)C(=O)OC
COC(=O)C(CCSC)Nc1c[nH]nc1CCl
NCc1ccc(CNc2c[nH]nc2CCl)cc1
C=CCC(Nc1c[nH]nc1CCl)C(=O)O
NS(=O)(=O)c1ccc(CCNc2c[nH]nc2CCl)cc1
NC(CSCC(Nc1c[nH]nc1CCl)C(=O)O)C(=O)O
O=C(O)CCCCCCCNc1c[nH]nc1CCl
NCCNCCNCCNc1c[nH]nc1CCl
O=c1c(F)cn(C2CCCO2)c(=O)n1-c1c[nH]nc1CCl
O=C1NC(=O)N(c2c[nH]nc2CCl)C1=O
O=C(O)C(CCO)Nc1c[nH]nc1CCl
COC(CN(C)c1c[nH]nc1CCl)OC
O=C1COc2cccnc2N1c1c[nH]nc1CCl
NC(=O)CCC(Nc1c[nH]nc1CCl)C(=O)O
O=C(O)CCC(=O)CNc1c[nH]nc1CCl
NC(CCCCNc1c[nH]nc1CCl)C(=O)O
O=C(O)C(CCl)Nc1c[nH]nc1CCl
ON(Cc1cccnc1)c1c[nH]nc1CCl
CCOC(=O)C(c1csc(N)n1)N(O)c1c[nH]nc1CCl
O=C(O)C(CS(=O)O)Nc1c[nH]nc1CCl
ClCc1n[nH]cc1NCc1cccnc1
NC(CCOCCNc1c[nH]nc1CCl)C(=O)O
CC1(C)OC(=O)N(c2c[nH]nc2CCl)C1=O
CC(O)C(Nc1c[nH]nc1CCl)C(=O)O
Oc1cc(CNc2c[nH]nc2CCl)on1
O=C1CN(c2c[nH]nc2CCl)C(=O)N1
N#CCN(c1c[nH]nc1CCl)S(=O)(=O)c1ccc2ccccc2c1
O=C(O)CSCC(Nc1c[nH]nc1CCl)C(=O)O
CC(C)C(Nc1c[nH]nc1CCl)C(=O)O
COC(CNc1c[nH]nc1CCl)OC
COC(=O)CCC(Nc1c[nH]nc1CCl)C(=O)O
COC(=O)C(CO)Nc1c[nH]nc1CCl
CN(c1c[nH]nc1CCl)C(C)(C)C(=O)O
N=C(N)NCCCCNc1c[nH]nc1CCl
O=C(O)CCCCCCNc1c[nH]nc1CCl
ClCc1n[nH]cc1NCc1nc2ccccc2[nH]1
O=C(O)CC(Nc1c[nH]nc1CCl)c1ccccc1
O=S(=O)(O)N(c1c[nH]nc1CCl)C1CCCCC1
COC(=O)CN(c1c[nH]nc1CCl)C(SC)SC
ClCc1n[nH]cc1NCc1ccco1
O=C(O)c1cc(Cl)c(=O)n(-c2c[nH]nc2CCl)c1
N=C(Nc1c[nH]nc1CCl)SCCCS(=O)(=O)O
O=C(O)C(Nc1c[nH]nc1CCl)c1ccccc1F
NCCC(=O)CNc1c[nH]nc1CCl
O=C(O)CN(Cc1ccccc1)c1c[nH]nc1CCl
O=C(O)CC(O)CNc1c[nH]nc1CCl
O=C(O)C(CO)Nc1c[nH]nc1CCl
NC(=O)C(CO)Nc1c[nH]nc1CCl
COc1cc(C(O)CN(C)c2c[nH]nc2CCl)ccc1O
CCOC(=O)C(C(=O)OCC)N(C=O)c1c[nH]nc1CCl
CN(CC(=O)O)c1c[nH]nc1CCl
O=C(O)C1CN(c2c[nH]nc2CCl)C(=O)N1
CCOC(=O)Cc1csc(N(C=O)c2c[nH]nc2CCl)n1
Cc1ccc(S(=O)(=O)N(CC(=O)O)c2c[nH]nc2CCl)cc1
CCOC(=O)CN(C)c1c[nH]nc1CCl
NCCCCCCCNc1c[nH]nc1CCl
O=C(O)C(CS(=O)(=O)O)Nc1c[nH]nc1CCl
CCC(C)C(Nc1c[nH]nc1CCl)C(=O)O
ON(Cc1ccccn1)c1c[nH]nc1CCl
NC(CCCNc1c[nH]nc1CCl)C(=O)O
NCCNCCCNc1c[nH]nc1CCl
OCC(O)C(O)C(O)C(O)CNc1c[nH]nc1CCl
CCOC(=O)C(CO)Nc1c[nH]nc1CCl
O=C(O)CCNc1c[nH]nc1CCl
C=C(C)C(=O)OCCN1CCN(c2c[nH]nc2CCl)C1=O
O=S(=O)(O)CCCNc1c[nH]nc1CCl
CN(CCCCC(N)C(=O)O)c1c[nH]nc1CCl
CN(CCCN)CCCNc1c[nH]nc1CCl
O=C(O)CCCCCNc1c[nH]nc1CCl
Design Rationale:
Chloroacetamides are well known inhibitors of cysteine proteases. This is set 2 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.