Submission Details

EDJ-MED-487c5e9f
Molecule(s):
O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CCN1Cc1ncn[nH]1

EDJ-MED-487c5e9f-1

O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CCN1Cc1ncn[nH]1

3-aminopyridine-like Check Availability on Manifold View
CN(CC#N)S(=O)(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-487c5e9f-2

CN(CC#N)S(=O)(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

3-aminopyridine-like Check Availability on Manifold View
CC1(CS(=O)(=O)N2CCc3ccc(Cl)cc3C2C(=O)Nc2cncc3ccccc23)CS(=O)(=O)C1

EDJ-MED-487c5e9f-3

CC1(CS(=O)(=O)N2CCc3ccc(Cl)cc3C2C(=O)Nc2cncc3ccccc23)CS(=O)(=O)C1

3-aminopyridine-like Check Availability on Manifold View
Cn1nncc1C(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-487c5e9f-4

Cn1nncc1C(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CCN1S(=O)(=O)c1ncc[nH]1

EDJ-MED-487c5e9f-5

O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CCN1S(=O)(=O)c1ncc[nH]1

3-aminopyridine-like Check Availability on Manifold View
N#CC1CN(S(=O)(=O)N2CCc3ccc(Cl)cc3C2C(=O)Nc2cncc3ccccc23)C1

EDJ-MED-487c5e9f-6

N#CC1CN(S(=O)(=O)N2CCc3ccc(Cl)cc3C2C(=O)Nc2cncc3ccccc23)C1

3-aminopyridine-like Check Availability on Manifold View
O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CCN1S(=O)(=O)N1CCOCC1

EDJ-MED-487c5e9f-7

O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CCN1S(=O)(=O)N1CCOCC1

3-aminopyridine-like Check Availability on Manifold View
COC1CN(S(=O)(=O)N2CCc3ccc(Cl)cc3C2C(=O)Nc2cncc3ccccc23)C1

EDJ-MED-487c5e9f-8

COC1CN(S(=O)(=O)N2CCc3ccc(Cl)cc3C2C(=O)Nc2cncc3ccccc23)C1

3-aminopyridine-like Check Availability on Manifold View
O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CCN1S(=O)(=O)C1COC1

EDJ-MED-487c5e9f-9

O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CCN1S(=O)(=O)C1COC1

3-aminopyridine-like Check Availability on Manifold View
CN1CCN(S(=O)(=O)N2CCc3ccc(Cl)cc3C2C(=O)Nc2cncc3ccccc23)CC1

EDJ-MED-487c5e9f-10

CN1CCN(S(=O)(=O)N2CCc3ccc(Cl)cc3C2C(=O)Nc2cncc3ccccc23)CC1

3-aminopyridine-like Check Availability on Manifold View
O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CCN1S(=O)(=O)C1CCOC1

EDJ-MED-487c5e9f-11

O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CCN1S(=O)(=O)C1CCOC1

3-aminopyridine-like Check Availability on Manifold View
N#CC1(CS(=O)(=O)N2CCc3ccc(Cl)cc3C2C(=O)Nc2cncc3ccccc23)CCOCC1

EDJ-MED-487c5e9f-12

N#CC1(CS(=O)(=O)N2CCc3ccc(Cl)cc3C2C(=O)Nc2cncc3ccccc23)CCOCC1

3-aminopyridine-like 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 3.

Discussion:

Contributor: Ed J Griffen, MedChemica Ltd - Thu, 02 Sep 2021 10:28:55 +0000