Submission Details

WIL-MOD-03b86a88
Molecule(s):
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OC2CC(=O)N2)c1

WIL-MOD-03b86a88-1
Duplicate of:
TRY-UNI-2eddb1ff-7

Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OC2CC(=O)N2)c1

Duplicate 3-aminopyridine-like Assayed Check Availability on Manifold View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(C2COC2)c1

WIL-MOD-03b86a88-2

Cc1ccncc1NC(=O)Cc1cc(Cl)cc(C2COC2)c1

3-aminopyridine-like Assayed Check Availability on Manifold View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(C(C)C(N)=O)c1

WIL-MOD-03b86a88-3

Cc1ccncc1NC(=O)Cc1cc(Cl)cc(C(C)C(N)=O)c1

3-aminopyridine-like Ordered Check Availability on Manifold View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OC2COC2)c1

WIL-MOD-03b86a88-4

Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OC2COC2)c1

3-aminopyridine-like Assayed Check Availability on Manifold View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NS(C)(=O)=O)c1

WIL-MOD-03b86a88-5

Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NS(C)(=O)=O)c1

3-aminopyridine-like Assayed Check Availability on Manifold View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NS(N)(=O)=O)c1

WIL-MOD-03b86a88-6

Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NS(N)(=O)=O)c1

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

New compounds were generated based on TRY-UNI-714a760b-6, by using Schrodinger's R groups, focussed on water replacement. 50 structures were generated, all of which were subsequently used in FEP simulations using QligFEP (Jespers et al. J Cheminform (2019) 11:26). The 6 most promising compounds (predicted increase in affinity > 2 kcal/mol) were selected. Compound 1 was previously identified (TRY-UNI-2eddb1ff-7).

Discussion:

Contributor: Willem Jespers, MODSIM Pharma AB - Fri, 03 Jul 2020 07:15:20 +0000