Submission Details

EDG-MED-10fcb19e
Molecule(s):
COC1(C(=O)Nc2cncc3ccc(NS(C)(=O)=O)cc23)CCOc2ccc(Cl)cc21

EDG-MED-10fcb19e-1

COC1(C(=O)Nc2cncc3ccc(NS(C)(=O)=O)cc23)CCOc2ccc(Cl)cc21

3-aminopyridine-like Assayed Check Availability on Manifold View
COC1(C(=O)Nc2cncc3cc(NS(C)(=O)=O)ccc23)CCOc2ccc(Cl)cc21

EDG-MED-10fcb19e-2

COC1(C(=O)Nc2cncc3cc(NS(C)(=O)=O)ccc23)CCOc2ccc(Cl)cc21

3-aminopyridine-like Ordered Check Availability on Manifold View
CNS(=O)(=O)c1ccc2cncc(NC(=O)C3(OC)CCOc4ccc(Cl)cc43)c2c1

EDG-MED-10fcb19e-3

CNS(=O)(=O)c1ccc2cncc(NC(=O)C3(OC)CCOc4ccc(Cl)cc43)c2c1

3-aminopyridine-like Assayed Check Availability on Manifold View
CNS(=O)(=O)c1ccc2c(NC(=O)C3(O)CCOc4ccc(Cl)cc43)cncc2c1

EDG-MED-10fcb19e-4

CNS(=O)(=O)c1ccc2c(NC(=O)C3(O)CCOc4ccc(Cl)cc43)cncc2c1

3-aminopyridine-like Check Availability on Manifold View
COC1(C(=O)Nc2cncc3ccc(-c4cn[nH]c4)cc23)CCOc2ccc(Cl)cc21

EDG-MED-10fcb19e-5

COC1(C(=O)Nc2cncc3ccc(-c4cn[nH]c4)cc23)CCOc2ccc(Cl)cc21

3-aminopyridine-like Check Availability on Manifold View
Design Rationale:

Sulfonamide, reversed sulfonamide and pyrazole are precedented to reduce rodent metabolism from search of MedChemica's ADMET rule database. Conformations and overlays with original crystal structure generated with RDKit and MMFF, clashed filtered from script by Lauren.Reid@medchemica.com. Positive intgeraction possible with Asn 142 and Glu 166. Crystal structure used is Mpro-P0157_0A_bound.pdb.

Inspired By:
Download PDB File
Discussion:

Contributor: Ed Griffen, MedChemica Ltd - Thu, 22 Apr 2021 16:06:26 +0000