Submission Details

Molecule(s):
CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Oc1cccc(Cl)c1Cl

CLI-TLC-66f7239c-1

CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Oc1cccc(Cl)c1Cl


Design Rationale:

Design implications of P1090 crystal structure (MAT-POS-4223bc15-23) Used the pose in the crystal structure as a query in ROCS, CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Oc1cccc(Cl)c1Cl has a favorable binding energy estimate (so do others, this just seemed interesting to me)

Other Notes:

ZINC8328404, has 3 vendors. The database used for screening was emolecules, but searching their website produced no hits.

Inspired By:
Discussion: