Submission Details

DAR-DIA-6a49afbe
Molecule(s):
O=C(Cc1cncc2ccccc12)NCc1cccc(Cl)c1

DAR-DIA-6a49afbe-1

O=C(Cc1cncc2ccccc12)NCc1cccc(Cl)c1

CNc1cc(Cl)cc(CNC(=O)Cc2cncc3ccccc23)c1

DAR-DIA-6a49afbe-2

CNc1cc(Cl)cc(CNC(=O)Cc2cncc3ccccc23)c1

CNc1cc(Cl)cc(CN(C(=O)Cc2cncc3ccccc23)C2CCN(C(C)=O)CC2)c1

DAR-DIA-6a49afbe-3

CNc1cc(Cl)cc(CN(C(=O)Cc2cncc3ccccc23)C2CCN(C(C)=O)CC2)c1

3-aminopyridine-like Check Availability on Manifold View
CC(=O)N1CCC(N(Cc2cccc(Cl)c2)C(=O)Cc2cncc3ccccc23)CC1

DAR-DIA-6a49afbe-4

CC(=O)N1CCC(N(Cc2cccc(Cl)c2)C(=O)Cc2cncc3ccccc23)CC1

3-aminopyridine-like Check Availability on Manifold View
O=C(Cc1cncc2ccccc12)N(CCN1CCOCC1)Cc1cccc(Cl)c1

DAR-DIA-6a49afbe-5

O=C(Cc1cncc2ccccc12)N(CCN1CCOCC1)Cc1cccc(Cl)c1

CNc1cc(Cl)cc(CN(CCN2CCOCC2)C(=O)Cc2cncc3ccccc23)c1

DAR-DIA-6a49afbe-6

CNc1cc(Cl)cc(CN(CCN2CCOCC2)C(=O)Cc2cncc3ccccc23)c1

O=C(Cc1cncc2ccccc12)NCc1cc(Cl)ccc1Cl

DAR-DIA-6a49afbe-7

O=C(Cc1cncc2ccccc12)NCc1cc(Cl)ccc1Cl

O=C(Cc1cncc2ccccc12)NCc1cc(Cl)ccc1F

DAR-DIA-6a49afbe-8

O=C(Cc1cncc2ccccc12)NCc1cc(Cl)ccc1F

O=C(Cc1cncc2ccccc12)NCc1ccc(Cl)c(Cl)c1

DAR-DIA-6a49afbe-9

O=C(Cc1cncc2ccccc12)NCc1ccc(Cl)c(Cl)c1

O=C(Cc1cncc2ccccc12)NC1CCNc2ccc(Cl)cc21

DAR-DIA-6a49afbe-10

O=C(Cc1cncc2ccccc12)NC1CCNc2ccc(Cl)cc21

3-aminopyridine-like Check Availability on Manifold View
O=C(Cc1cncc2ccccc12)NC1CNCc2ccc(Cl)cc21

DAR-DIA-6a49afbe-11

O=C(Cc1cncc2ccccc12)NC1CNCc2ccc(Cl)cc21

3-aminopyridine-like Check Availability on Manifold View
CC(C)(C)Nc1cc(Cl)cc(CNC(=O)Cc2cncc3ccccc23)c1

DAR-DIA-6a49afbe-12

CC(C)(C)Nc1cc(Cl)cc(CNC(=O)Cc2cncc3ccccc23)c1

Design Rationale:

Modification of amide linker gives better access to S4 and S1' https://fragalysis.diamond.ac.uk/viewer/react/preview/direct/target/Mpro/mols/MAT-POS-6c284e65-1/L/P/C. Aniline introduces interaction with Gln189 backbone carbonyl.

Inspired By:
Discussion:

Contributor: Daren Fearon, Diamond Light Source Ltd - Thu, 10 Jun 2021 21:42:02 +0000