Submission Details

ALF-EVA-650655fc
Molecule(s):
O=C1CC(Oc2cc(Cl)cc(N(CCC3CC3)C(=O)Nc3cncc4ccccc34)c2)N1

ALF-EVA-650655fc-1

O=C1CC(Oc2cc(Cl)cc(N(CCC3CC3)C(=O)Nc3cncc4ccccc34)c2)N1

3-aminopyridine-like Check Availability on Manifold View
O=C1CC(Oc2cc(Cl)cc(N(CCC3CCC3)C(=O)Nc3cncc4ccccc34)c2)N1

ALF-EVA-650655fc-2

O=C1CC(Oc2cc(Cl)cc(N(CCC3CCC3)C(=O)Nc3cncc4ccccc34)c2)N1

3-aminopyridine-like Check Availability on Manifold View
O=C1CC(Oc2cc(Cl)cc(N(CCC3CCCC3)C(=O)Nc3cncc4ccccc34)c2)N1

ALF-EVA-650655fc-3

O=C1CC(Oc2cc(Cl)cc(N(CCC3CCCC3)C(=O)Nc3cncc4ccccc34)c2)N1

3-aminopyridine-like Check Availability on Manifold View
CN1CCC(CCN(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(OC3CC(=O)N3)c2)C1

ALF-EVA-650655fc-4

CN1CCC(CCN(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(OC3CC(=O)N3)c2)C1

3-aminopyridine-like Check Availability on Manifold View
CNCc1ccc2cncc(NC(=O)N(CCC3CCCCC3)c3cc(Cl)cc(OC4CC(=O)N4)c3)c2c1

ALF-EVA-650655fc-5

CNCc1ccc2cncc(NC(=O)N(CCC3CCCCC3)c3cc(Cl)cc(OC4CC(=O)N4)c3)c2c1

3-aminopyridine-like Check Availability on Manifold View
O=C1CC(Oc2cc(Cl)cc(N(CCC3CCOCC3)C(=O)Nc3cncc4ccccc34)c2)N1

ALF-EVA-650655fc-6

O=C1CC(Oc2cc(Cl)cc(N(CCC3CCOCC3)C(=O)Nc3cncc4ccccc34)c2)N1

3-aminopyridine-like Check Availability on Manifold View
O=C1CC(Oc2cc(Cl)cc(N(CCC3CCCOC3)C(=O)Nc3cncc4ccccc34)c2)N1

ALF-EVA-650655fc-7

O=C1CC(Oc2cc(Cl)cc(N(CCC3CCCOC3)C(=O)Nc3cncc4ccccc34)c2)N1

3-aminopyridine-like Check Availability on Manifold View
O=C1CC(Oc2cc(Cl)cc(N(CCC3CC(C(F)F)C3)C(=O)Nc3cncc4ccccc34)c2)N1

ALF-EVA-650655fc-8

O=C1CC(Oc2cc(Cl)cc(N(CCC3CC(C(F)F)C3)C(=O)Nc3cncc4ccccc34)c2)N1

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

Designed using Evariste's proprietary platform, Frobenius. In this case, utilising ligand data only, not structural information. Model built using fluorescence IC50 data available as of 12/01/20, irreversible inhibitors included. Compound used as starting point for further design in all cases was MAT-POS-53907a1c-3. First three molecules are the highest scoring designs (of all submitted by Evariste) by approx 5-fold.

Inspired By:
Discussion:

Contributor: Alfie Brennan, Evariste Technologies - Fri, 22 Jan 2021 09:40:52 +0000