Submission Details
Molecule(s):
O=C1NCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c21
O=C1NCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(Cl)c21
O=C1NC[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c21
O=C1NC[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c21
O=C1NC[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(Cl)c21
O=C1NC[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(Cl)c21
CNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c2C1=O
CNC(=O)CN1C[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c2C1=O
CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c2C1=O
CNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(Cl)c2C1=O
CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(Cl)c2C1=O
CNC(=O)CN1C[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(Cl)c2C1=O
CNC(=O)CN1CC(OC)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c2C1=O
CNC(=O)CN1C[C@](OC)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c2C1=O
CNC(=O)CN1C[C@@](OC)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c2C1=O
CNC(=O)CN1CC(OC)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(Cl)c2C1=O
CNC(=O)CN1C[C@@](OC)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(Cl)c2C1=O
CNC(=O)CN1C[C@](OC)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(Cl)c2C1=O
Design Rationale:
Merge of EDJ-MED-015fb6b4-2/MAT-POS-932d1078-3/PET-UNK-81b485b5-1.
Other Notes:
X-ray structure of EDJ-MED-015fb6b4-2 shows lactam carbonyl pushes Gln189 up increasing space/access to S3/S4 pockets that may tolerate fluoro/chloro substituents and possible larger groups.