Submission Details
Molecule(s):
C/C(F)=C/[C@@H]1/C=C(/c2cccc3c2O[C@@H](C)[C@@H]3C)NCc2ccccc2C1
Design Rationale:
Design implications of P1090 crystal structure (MAT-POS-4223bc15-23) A ROCS hit followed by making the macrocycle and an amide isostere.Binding energy estimates favorable for the pose.
Other Notes:
herg and livertox may be issues