Submission Details
Molecule(s):
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)C1COc2ccc(Cl)cc2C1
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc2ccc(Cl)cc2c1
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)C1Cc2ccc(Cl)cc2C1
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)C1CCc2ccc(Cl)cc2C1
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)C1COc2c(Cl)cccc2C1
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc2c(Cl)cccc2c1
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)C1Cc2cccc(Cl)c2C1
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)C1CCc2c(Cl)cccc2C1
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(CCc1cccc(Cl)c1)C(=O)c1ccco1
Design Rationale:
Potentially extremely mistaken attempt at merging aminoisoquinoine series and Ugi series. Rationale: phenyl ring in MAT-POS-916a2c5a-4 pushes side chain of Met49 in the same place as t-butylphenyl ring of Ugi compounds, unlike chlorophenyl ring of compounds of aminopyridine series. Linking these two structures in this way makes necessary use of longer linker than was used before (m-chlorobenzylamine derivatives, like NIR-WEI-f9286bb6-2 or MAT-POS-c0143b99-1) Assuming that chlorine in this case fills the same place as in aminopyridine series leads to compounds 1-4, assuming otherwise leads to compounds 5-8. Compound 9 fits either way.
Other Notes:
If isoquinoline based Ugi compounds turn out to be more potent, isoquinoline analogues could be chosen instead