Submission Details

SIM-SYN-f15aaa3a
Molecule(s):
O=C(CCl)N1CCN(C(c2ccccc2)c2ccccc2)CC1

SIM-SYN-f15aaa3a-1

O=C(CCl)N1CCN(C(c2ccccc2)c2ccccc2)CC1

piperazine-chloroacetamide Assayed Check Availability on Manifold View
Cc1cccc(C(c2ccc(Cl)s2)N2CCN(C(=O)CCl)CC2)c1

SIM-SYN-f15aaa3a-2

Cc1cccc(C(c2ccc(Cl)s2)N2CCN(C(=O)CCl)CC2)c1

piperazine-chloroacetamide Check Availability on Manifold View
Design Rationale:

Noting that the benzylic group on fragments such as x0692 and x1334 can orient in different directions but the rest of the fragments overlay very well. Combination of these two fragment should fill both hydrophobic pockets. A simpler combination would be to have symmetrical aryl groups.

Inspired By:
Discussion:

Contributor: Simon Williams, Syngenta - Thu, 02 Apr 2020 19:57:53 +0000