Submission Details

EDJ-MED-2791eece
Molecule(s):
N#CCN1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-2791eece-1

N#CCN1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

3-aminopyridine-like Ordered Check Availability on Manifold View
CC(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-2791eece-2
Duplicate of:
EDJ-MED-b774e9fe-1

CC(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

Duplicate Ugi Assayed Check Availability on Manifold View
COCCN1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-2791eece-3

COCCN1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

3-aminopyridine-like Assayed Check Availability on Manifold View
N#CCC(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-2791eece-4

N#CCC(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

CNC(=O)CN1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-2791eece-5

CNC(=O)CN1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

3-aminopyridine-like Ordered Check Availability on Manifold View
CS(=O)(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-2791eece-6
Duplicate of:
EDJ-MED-b774e9fe-2

CS(=O)(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

Duplicate 3-aminopyridine-like Assayed Check Availability on Manifold View
CN(C)C(=O)CN1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-2791eece-7

CN(C)C(=O)CN1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

3-aminopyridine-like Assayed Check Availability on Manifold View
CNS(=O)(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-2791eece-8
Duplicate of:
EDJ-MED-b774e9fe-3

CNS(=O)(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

Duplicate 3-aminopyridine-like Assayed Check Availability on Manifold View
Cc1n[nH]c(CN2CCc3ccc(Cl)cc3C2C(=O)Nc2cncc3ccccc23)n1

EDJ-MED-2791eece-9

Cc1n[nH]c(CN2CCc3ccc(Cl)cc3C2C(=O)Nc2cncc3ccccc23)n1

3-aminopyridine-like Ordered Check Availability on Manifold View
O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CCN1S(=O)(=O)C1CC1

EDJ-MED-2791eece-10

O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CCN1S(=O)(=O)C1CC1

3-aminopyridine-like Assayed Check Availability on Manifold View
CN(C)S(=O)(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-2791eece-11

CN(C)S(=O)(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

3-aminopyridine-like Assayed Check Availability on Manifold View
CNC(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-2791eece-12

CNC(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

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

Tetrahydroisoquinoline-1-carboxylic acid P2 ring system. Analogues of successful compounds made in Tetrahydroisoquinoline-4-carboxylic acid. Compounds enumerated and overlaid onto Mpro-P0800_0A_bound . Ligands clashing with protein removed, then prioritised by heavy atom count, logP hydrogen bond donor count to make the simplest first.Batched into sets of 12: batch 1

Discussion:

Contributor: Ed J Griffen, MedChemica Ltd - Thu, 02 Sep 2021 09:49:08 +0000