Submission Details
Molecule(s):
O=C(Nc1cccc(CN2CCN(C(=O)CCl)CC2)c1)c1cnc(Cc2ccccc2)s1
O=C(CCl)N1CCN(Cc2cccc(Cl)c2)C[C@@H]1Cc1ccc(O)cc1
O=C(CCl)Nc1nc(=O)n(Cc2cccc(Cl)c2)cc1-c1cccnc1
Cc1cccc(N(c2cccc(N)c2)C2CCN(C(=O)CCl)CC2)c1
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Cc3cccc4ccccc34)cc2)CC1
O=C(CCl)N1CCN(C(c2cccc(Cl)c2)c2cccc(Cl)c2)CC1
Cc1cccc([C@H](c2cccc(Cl)c2)N2CCN(C(=O)CCl)CC2)c1
O=C(CCl)N1CCN(Cc2ncc(Cc3ccccc3)s2)CC1
NC(=O)C1CCC(CC(NC(=O)CCl)c2cccc3ccccc23)C1c1ccccc1
O=C(CCl)Nc1cccc(-c2ccc3c(c2)CCCC3)c1
O=C(CCl)N1CCN(C2(c3cccc(Cl)c3)CCO2)CC1
O=C(CCl)N1CCN(C2(c3cccc(Cl)c3)CC2)CC1
CC1CN(Cc2cccc(Cl)c2)CCN1C(=O)CCl
C=CC(=O)N1CCN(C(=O)c2cccc(Cl)c2)CC1
O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1
O=C(Nc1ccccc1OC1CCN(Cc2ccccc2)CC1)C1CCN(C(=O)CCl)CC1
O=C(CCl)N1CCN([C@H](c2ccc(Cl)cc2)c2cccc(Cl)c2)CC1
Nc1nc(CN2CCN(C(=O)CCl)CC2)ncc1Cc1ccccc1
NC(=O)C1CC(c2ccnc(Cl)c2NC(=O)CCl)CC1c1ccccc1
CC(=O)NCCc1c[nH]c2c(C(c3ccccc3)N3CCN(C(=O)CCl)CC3)cccc12
C=CC(=O)NCC(=O)N(CCN1CCOCC1)Cc1ccccc1Cl
Cc1ccc(C(c2cccc(C)c2)N2CCN(C(=O)CCl)CC2)cc1
CCNc1cccc(C#N)c1CN1CCN(C(=O)CCl)CC1
O=C(CCl)N1CCN(Cc2cnc(Cc3ccccc3)s2)CC1
C=CC(=O)NCC(=O)N(Cc1ccccc1)C[C@H](O)c1ccccc1
NC(=O)C1CC2(CCCN(C(=O)CCl)C2)CC1c1ccccc1
O=C(CCl)Nc1nc(=O)n(Cc2ccccc2)cc1-c1cccnc1
O=C(CCl)N1CCN(C(F)(F)c2cccc(Cl)c2)CC1
COc1ccc(C2CC(c3ccccc3)=NN2C(=O)CCl)cc1OC
O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1
C=CC(=O)N1CCN(C2(c3cccc(Cl)c3)CCO2)CC1
COCc1cc(Cl)cc(CN2CCN(C(=O)CCl)CC2)c1
CCNc1ncc(C#N)cc1C(c1cccc(Cl)c1)N1CCN(C(=O)CCl)CC1
N#Cc1cnc(CCO)cc1CN1CCN(C(=O)CCl)CC1
N#C/C=C/C[C@H](c1cccc(Cl)c1)c1cccc(C#N)c1
COCCc1ccc(Cl)cc1CN1CCN(C(=O)CCl)CC1
CC1CN(C(=O)CCl)CCN1C(F)(F)c1cccc(Cl)c1
Design Rationale:
These are substitutions on submissions by the MedChem team at COVID Moonshot based on the following methodology to improve both synthesis and med-chem properties: """ For compounds that are purchasable, leave as is For naked thiophene, replace with phenyl For bromo or chloro thiophene, replace with a chloro phenyl (with halo in the appropriate position, usually meta) """ We are indebted to the original submitters of these compounds, as detailed here: https://docs.google.com/spreadsheets/d/1QgWuvqPmvIqdG1YHyRdWRWiIRkThTKJzXN3_SQcqUr4/edit?usp=sharing
Other Notes:
No fragments were used by us in this substitution procedure