Submission Details
Molecule(s):
OCCOCCOCCc1nc(O)oc1CCl
O=C(O)C(Br)C(C(=O)O)c1nc(O)oc1CCl
COC(=O)C(CBr)Cc1nc(O)oc1CCl
CCOC(=O)CNC(=O)Cc1nc(O)oc1CCl
COC(=O)CC(=O)c1nc(O)oc1CCl
CCOC(=O)CC(=O)c1nc(O)oc1CCl
COC(=O)CC(Cc1nc(O)oc1CCl)OC
COC(=O)C(C)Cc1nc(O)oc1CCl
COc1ccc(C(=O)c2nc(O)oc2CCl)cc1OC
O=C(O)C(CBr)Cc1nc(O)oc1CCl
CCCOC(=O)Cc1nc(O)oc1CCl
Oc1nc(CCCOC2CCCCO2)c(CCl)o1
O=C(c1cnc2ccccc2n1)c1nc(O)oc1CCl
COC(=O)CCCCCCC(=O)c1nc(O)oc1CCl
CCOC(=O)CCc1nc(O)oc1CCl
C=CCOC(=O)Cc1nc(O)oc1CCl
O=C(c1ccc2c(c1)OCO2)c1nc(O)oc1CCl
COc1cccc(C(=O)c2nc(O)oc2CCl)c1
CCOC(=O)CC(=O)Cc1nc(O)oc1CCl
O=C(O)C(Br)Cc1nc(O)oc1CCl
C=C(CCO)c1nc(O)oc1CCl
O=S(=O)(O)CC(O)Cc1nc(O)oc1CCl
COC(=O)CCc1nc(O)oc1CCl
O=C(CCCc1nc(O)oc1CCl)c1ccc(F)cc1
CC1(C)COC(C)(CCc2nc(O)oc2CCl)OC1
O=C(O)CCc1ccc(-c2nc(O)oc2CCl)cc1
COC(=O)CC(=O)Cc1nc(O)oc1CCl
Oc1nc(Cc2nc3ccccc3[nH]2)c(CCl)o1
Oc1nc(CCOCCOCCCl)c(CCl)o1
COC(=O)C(Cl)Cc1nc(O)oc1CCl
Oc1nc(CCCOCc2ccccc2)c(CCl)o1
CCOC(=O)Cc1nc(O)oc1CCl
O=C(CCCc1nc(O)oc1CCl)c1ccc(O)cc1
CCOC(=O)C(C)(C(=O)OCC)c1nc(O)oc1CCl
CCOC(=O)CCCCc1nc(O)oc1CCl
CC(=O)OCCCCCc1nc(O)oc1CCl
CCOC(=O)C(C(=O)OCC)c1nc(O)oc1CCl
O=C(O)CC(C(=O)O)c1nc(O)oc1CCl
CCOC(=O)CCC(=O)c1nc(O)oc1CCl
Oc1nc(CCOCCOCCI)c(CCl)o1
NC(Cc1nc(O)oc1CCl)C(=O)O
CC(C)(C)C(=O)Cc1nc(O)oc1CCl
CCOC(CCc1nc(O)oc1CCl)OCC
CC(=O)OCC(=O)c1nc(O)oc1CCl
COC(=O)CCCC(=O)c1nc(O)oc1CCl
O=C(O)CCc1nc(O)oc1CCl
COC(=O)CCCCc1nc(O)oc1CCl
O=C(c1cccnc1)c1nc(O)oc1CCl
O=S(=O)(O)CCc1nc(O)oc1CCl
Oc1nc(CCC2OCCCO2)c(CCl)o1
COC(=O)Cc1nc(O)oc1CCl
O=C(CCCc1nc(O)oc1CCl)c1ccccc1
O=C(O)C(F)c1nc(O)oc1CCl
CC(Br)C(=O)C(=O)C(C)c1nc(O)oc1CCl
O=C(CCCc1nc(O)oc1CCl)c1cccs1
Cc1noc(C)c1Cc1nc(O)oc1CCl
COC(=O)CCC(=O)c1nc(O)oc1CCl
CCCCC(C(=O)O)c1nc(O)oc1CCl
NC(=O)Cc1nc(O)oc1CCl
O=C(CBr)C(=O)Cc1nc(O)oc1CCl
CCCCCCC(C(=O)O)c1nc(O)oc1CCl
CCOC(=O)C(Br)Cc1nc(O)oc1CCl
COC(C)(Cc1nc(O)oc1CCl)OC
COC(=O)C(C(=O)OC)c1nc(O)oc1CCl
CC(C(=O)O)c1nc(O)oc1CCl
NCC(Cl)CCCc1nc(O)oc1CCl
CCC(=O)CCc1nc(O)oc1CCl
CC(=O)OCCCc1nc(O)oc1CCl
NC(=O)CCc1nc(O)oc1CCl
C=C(CC(C)(C)C(=O)OC)c1nc(O)oc1CCl
CC1(C(=O)O)CC1(Cl)c1nc(O)oc1CCl
O=C(O)Cc1nc(O)oc1CCl
O=C1OCC(c2nc(O)oc2CCl)O1
COc1cc(OC)cc(C(=O)c2nc(O)oc2CCl)c1
O=C(OCCc1nc(O)oc1CCl)c1ccccc1
CC(C)C(C(=O)O)c1nc(O)oc1CCl
O=C(O)CCCCc1nc(O)oc1CCl
N#CCCCCc1nc(O)oc1CCl
C=C(Cc1nc(O)oc1CCl)C(=O)O
Oc1nc(CCC2OCCO2)c(CCl)o1
O=C(CCl)Cc1nc(O)oc1CCl
Oc1nc(CC(O)C(O)CBr)c(CCl)o1
O=C(Cc1nc(O)oc1CCl)OCc1ccccc1
O=C(O)C(=O)Cc1nc(O)oc1CCl
COCCOCc1nc(O)oc1CCl
CCC(=O)Cc1nc(O)oc1CCl
CCCC(C(=O)O)c1nc(O)oc1CCl
CCOC(=O)C(=O)c1nc(O)oc1CCl
Oc1nc(CCC(O)CBr)c(CCl)o1
CCOC(=O)CCCc1nc(O)oc1CCl
CC(=O)OCCc1nc(O)oc1CCl
C=C(Cc1nc(O)oc1CCl)C(=O)OC
COC(CCc1nc(O)oc1CCl)OC
COCC(=O)c1nc(O)oc1CCl
C=C(CO)c1nc(O)oc1CCl
COC(=O)C(C(C)=O)c1nc(O)oc1CCl
C=CCOC(=O)c1nc(O)oc1CCl
O=C(Cc1nc(O)oc1CCl)c1ccc(O)c(O)c1
OCCOCCc1nc(O)oc1CCl
O=C(Cc1nc(O)oc1CCl)NCCNc1cccc2c(S(=O)(=O)O)cccc12
Design Rationale:
Chloroacetamides are well known inhibitors of cysteine proteases. This is set 4 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.