Submission Details
Molecule(s):
O=C(CCl)N1CCN2C(CCCC2c2cccc(F)c2)C1
Design Rationale:
The chloroacetamide warhead was left unaltered from the other structures, and piperazine was still incorporated. This was inspired by the most potent piperazine-chloroacetamide derivative in the fluorescence assay. A second ring was fused to the piperazine in place of an isobutyl group, and this might reveal whether having a more rigid structure increases potency. Additionally, this moves the hydrophobic region of the molecule closer to the aromatic ring, which resembles the most potent piperazine-chloroacetamide derivative in the RapidFire assay. Finally, fluorine was substituted in the 3-position on the aromatic ring because it is more electron-withdrawing than chlorine. This might reveal the importance of having an electron-deficient aromatic ring.