Submission Details

EDJ-MED-cf4b0d25
Molecule(s):
O=C(COCC(=O)N1CCCC1)NC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

EDJ-MED-cf4b0d25-1

O=C(COCC(=O)N1CCCC1)NC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

O=C(Nc1cncc2ccccc12)C(NC[C@@H]1CC[C@H](C(=O)N2CCCC2)O1)c1cccc(Cl)c1

EDJ-MED-cf4b0d25-2

O=C(Nc1cncc2ccccc12)C(NC[C@@H]1CC[C@H](C(=O)N2CCCC2)O1)c1cccc(Cl)c1

3-aminopyridine-like Assayed Check Availability on Manifold View
O=C(Nc1cncc2ccccc12)C(NC(=O)[C@@H]1CCCO1)c1cccc(Cl)c1

EDJ-MED-cf4b0d25-3

O=C(Nc1cncc2ccccc12)C(NC(=O)[C@@H]1CCCO1)c1cccc(Cl)c1

CC(=O)NC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

EDJ-MED-cf4b0d25-4

CC(=O)NC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

CN(C)C(=O)COCC(=O)NC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

EDJ-MED-cf4b0d25-5

CN(C)C(=O)COCC(=O)NC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

Design Rationale:

Simple analogues of MAT-POS-a13804f0-4 reaching into S1'. See FEP result for ALP-UNI-DBBFD3DB-6_4 in Fragalysis. Attempt to elucidate how we are getting increased affinity and increase flexibility to allow relaxation into tighter binding modes if needed. Reduction of first amide in chain to mimic NHs in MAT-POS-3b97339c-2.

Inspired By:
Discussion:

Contributor: Ed J Griffen, MedChemica Ltd - Tue, 02 Mar 2021 12:02:41 +0000