Submission Details
Molecule(s):
COC(=O)CN(C(=O)CCc1ccco1)c1cnc(CCl)[nH]1
O=C(O)CSCC(Nc1cnc(CCl)[nH]1)C(=O)O
O=C(O)CN(C(=O)CCc1ccco1)c1cnc(CCl)[nH]1
N=C(N)SCCNc1cnc(CCl)[nH]1
Cn1cncc1CC(Nc1cnc(CCl)[nH]1)C(=O)O
CC(=O)CC(=O)N(CC(=O)O)c1cnc(CCl)[nH]1
CC(C)CC(Nc1cnc(CCl)[nH]1)C(=O)O
CSCCC(CO)Nc1cnc(CCl)[nH]1
CCSCCC(Nc1cnc(CCl)[nH]1)C(=O)O
N=C(Nc1cnc(CCl)[nH]1)SCCCS(=O)(=O)O
CC(C)CC(Nc1cnc(CCl)[nH]1)C(N)=O
COC(=O)C(Nc1cnc(CCl)[nH]1)C(=O)OC
CCOC(=O)C(Nc1cnc(CCl)[nH]1)C(=O)OCC
N=C(N)SCCCSC(=N)Nc1cnc(CCl)[nH]1
CSCC(Nc1cnc(CCl)[nH]1)C(=O)O
CSCCC(Nc1cnc(CCl)[nH]1)C(=O)O
N#CCCN(Cc1cccnc1)c1cnc(CCl)[nH]1
O=C(OCc1ccccc1)C1CCCN1c1cnc(CCl)[nH]1
O=C(O)C(Nc1cnc(CCl)[nH]1)c1ccccc1F
CCCC(Nc1cnc(CCl)[nH]1)C(=O)O
CCCCC(Nc1cnc(CCl)[nH]1)C(=O)O
CCCCCCC(Nc1cnc(CCl)[nH]1)C(=O)O
CC(=O)NC(CCCCN)C(=O)N(C)c1cnc(CCl)[nH]1
COC(=O)CN(c1cnc(CCl)[nH]1)C(SC)SC
CC(C)CC(Nc1cnc(CCl)[nH]1)C(=O)NC(C)C(=O)O
O=C(O)CN(CC(=O)O)c1cnc(CCl)[nH]1
CCOC(=O)CN(C(=O)CCl)c1cnc(CCl)[nH]1
O=C(O)C(Nc1cnc(CCl)[nH]1)c1cccs1
CCCC(C(=O)Nc1cnc(CCl)[nH]1)c1ccc(O)c(O)c1
O=CNC(NC=O)N(C=O)c1cnc(CCl)[nH]1
CCOC(=O)CN(Cc1ccccc1)c1cnc(CCl)[nH]1
COC(=O)CCC(=O)CNc1cnc(CCl)[nH]1
Oc1cc(CNc2cnc(CCl)[nH]2)on1
Cc1ncc(CO)c(CNc2cnc(CCl)[nH]2)c1O
CC(c1ccccc1)C(Nc1cnc(CCl)[nH]1)C(=O)O
CC(C)C(Nc1cnc(CCl)[nH]1)C(=O)O
O=C1CSC(Nc2cnc(CCl)[nH]2)=N1
CC(O)C(Nc1cnc(CCl)[nH]1)C(=O)O
O=C(O)CN(Cc1ccccc1)c1cnc(CCl)[nH]1
CCCCN(c1cnc(CCl)[nH]1)S(=O)(=O)c1cccc(N)c1
CCC(Nc1cnc(CCl)[nH]1)C(=O)O
O=C(O)C1C2CC2CN1c1cnc(CCl)[nH]1
ClCc1ncc(N2CCC(C3CCNCC3)CC2)[nH]1
NS(=O)(=O)c1ccc(CCNc2cnc(CCl)[nH]2)cc1
NCCNCCNCCNc1cnc(CCl)[nH]1
O=C(O)CCC(CC(=O)O)Nc1cnc(CCl)[nH]1
CCC(C)C(Nc1cnc(CCl)[nH]1)C(=O)O
CCOC(OCC)C(=O)Nc1cnc(CCl)[nH]1
O=C(O)CNC(=O)CNc1cnc(CCl)[nH]1
O=C(O)C(Nc1cnc(CCl)[nH]1)c1ccccc1
Nc1ccc(CC(Nc2cnc(CCl)[nH]2)C(=O)O)cc1
N#CC(c1ccccc1)N(O)c1cnc(CCl)[nH]1
N=C(N)NCCCCC(Nc1cnc(CCl)[nH]1)C(=O)O
Oc1cc(O)c(CCNc2cnc(CCl)[nH]2)cc1O
O=S(=O)(O)OCCNc1cnc(CCl)[nH]1
O=C1CN(c2cnc(CCl)[nH]2)C(=O)NC1=O
O=C1CCC(CO)N1c1cnc(CCl)[nH]1
O=C(O)CCCCCCCNc1cnc(CCl)[nH]1
O=C(O)C(Cc1cc(I)c(O)c(I)c1)Nc1cnc(CCl)[nH]1
COCC1CCCN1c1cnc(CCl)[nH]1
NC(CCOCCNc1cnc(CCl)[nH]1)C(=O)O
O=C(O)CCC(=O)CNc1cnc(CCl)[nH]1
O=C(O)C(Cc1c[nH]cn1)Nc1cnc(CCl)[nH]1
CCNCCCCN(CC)c1cnc(CCl)[nH]1
CCOC(=O)Cc1csc(Nc2cnc(CCl)[nH]2)n1
ON(Cc1cccnc1)c1cnc(CCl)[nH]1
COC(=O)CCC(Nc1cnc(CCl)[nH]1)C(=O)O
COC(=O)CN(C=O)c1cnc(CCl)[nH]1
CC(=O)N(CC(=O)O)c1cnc(CCl)[nH]1
N#CC(N)C(C#N)Nc1cnc(CCl)[nH]1
N#CC(Nc1cnc(CCl)[nH]1)c1ccccc1
CC(Nc1cnc(CCl)[nH]1)C(O)c1ccc(O)cc1
ClCc1ncc(NCc2nc3ccccc3[nH]2)[nH]1
O=C(O)CNCCN(CC(=O)O)c1cnc(CCl)[nH]1
O=C1COc2cccnc2N1c1cnc(CCl)[nH]1
ClCc1ncc(NCc2cccnc2)[nH]1
Cc1ccc(S(=O)(=O)N(CC(=O)O)c2cnc(CCl)[nH]2)cc1
OCCOCCN1CCN(c2cnc(CCl)[nH]2)CC1
CC(Nc1cnc(CCl)[nH]1)C(=O)O
OCC1CCCN1c1cnc(CCl)[nH]1
COc1cc(CCNc2cnc(CCl)[nH]2)ccc1O
CCOC(=O)CN(C(C)=O)c1cnc(CCl)[nH]1
CC(Nc1cnc(CCl)[nH]1)C(O)c1ccc(O)c(O)c1
CCCCOC(=O)C1CCC(=O)N1c1cnc(CCl)[nH]1
O=C(O)C1C(O)CCN1c1cnc(CCl)[nH]1
COC(=O)CNc1cnc(CCl)[nH]1
C[S+]([O-])CCC(Nc1cnc(CCl)[nH]1)C(=O)O
O=c1[nH]c(=O)n(-c2cnc(CCl)[nH]2)cc1F
NCCCCCCCCNc1cnc(CCl)[nH]1
ClCc1ncc(NCCBr)[nH]1
O=C(O)C(CCO)Nc1cnc(CCl)[nH]1
CC(=O)N(CC(N)=O)c1cnc(CCl)[nH]1
Oc1ccc(CNc2cnc(CCl)[nH]2)cc1O
COc1ccc(CNc2cnc(CCl)[nH]2)c(OC)c1
COC(=O)C(Nc1cnc(CCl)[nH]1)c1ccccc1
CN(C)CCN(Cc1ccccc1)c1cnc(CCl)[nH]1
CCOC(=O)C(CCSC)Nc1cnc(CCl)[nH]1
NCc1ccc(CNc2cnc(CCl)[nH]2)cc1
COC(=O)C(Cc1c[nH]cn1)Nc1cnc(CCl)[nH]1
O=C1OCCC1Nc1cnc(CCl)[nH]1
Design Rationale:
Chloroacetamides are well known inhibitors of cysteine proteases. This is set 1 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.