Submission Details
Molecule(s):
O=C(CCl)N1CCN(Cc2cc(Cl)cc3cnccc23)CC1
Design Rationale:
There is a family of fragments including 0692, 0830, 0770 and 1386 that contain an chloroacetamide warhead followed by a piperazine scaffold. This is a modification of fragment 0830 incorporating a chloride from 0770 that protrudes deep into a back pocket near Asp 187. It also incorporates a nitrogen to make contact with Gln 169, nice sandwiching the ring into this pocket. If this works, this molecule can be elaborated on, including changing the warhead for a more drug-like one, and even better addressing the pocket through extra substitutions.