Submission Details
Molecule(s):
CC(=O)N1CCN(Cc2ccc3cc(S(N)(=O)=O)ccc3c2F)C[C@@H](c2cccnc2)C1
CC(=O)N1CCN(Cc2ccc3cc(S(N)(=O)=O)ccc3c2Br)C[C@@H](c2cccnc2)C1
CC(=O)N1CCN(Cc2ccc3cc(S(N)(=O)=O)ccc3c2C)C[C@@H](c2cccnc2)C1
CC(=O)N1CCN(Cc2ccc3cc(C(N)=O)ccc3c2F)C[C@@H](c2cccnc2)C1
CC(=O)N1CCN(Cc2ccc3nc(S(N)(=O)=O)ccc3c2F)C[C@@H](c2cccnc2)C1
CC(=O)N1CCN(Cc2ccc3nc(C(N)=O)ccc3c2F)C[C@@H](c2cccnc2)C1
CC(=O)N1CCN(Cc2ccc3nc(C(N)=O)ccc3c2C)C[C@@H](c2cccnc2)C1
CC(=O)N1CCN(Cc2ccc3nc(C(N)=O)ccc3c2Br)C[C@@H](c2cccnc2)C1
CC(=O)N1CCN(Cc2ccc3nc(S(N)(=O)=O)ccc3c2Br)C[C@@H](c2cccnc2)C1
CC(=O)N1CCN(Cc2ccc3nc(S(N)(=O)=O)ccc3c2C)C[C@@H](c2cccnc2)C1
Design Rationale:
Four key pockets targeted in 3-way merge with X0831 as core: 1) Halogen pocket of X0946 & X0104 2) Pyridine pocket of X0434 & X0678 (but removing the dependency on aniline/urea motifs) 3) Polar pocket of X0104 & X0946 4) Core (flat) aryl pocket amended to X0831, shared by the above and many others. Design by eye. Synthesis moderately involved, but very modular.
Other Notes:
Possible chiral synthesis of core by desymmetrisation of achiral 1,4 diazepane. Very modular N-functionalisation possible.