Submission Details

EDJ-MED-40433386
Molecule(s):
O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)[C@H]1COCCN1CC(F)(F)F

EDJ-MED-40433386-1
Duplicate of:
EDJ-MED-4c7486ba-7

O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)[C@H]1COCCN1CC(F)(F)F

NS(=O)(=O)c1[nH]ncc1C(=O)NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-40433386-2
Duplicate of:
EDJ-MED-4c7486ba-8

NS(=O)(=O)c1[nH]ncc1C(=O)NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

Duplicate 3-aminopyridine-like Assayed Check Availability on Manifold View
O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)[C@]1(O)CCSC1

EDJ-MED-40433386-3
Duplicate of:
EDJ-MED-4c7486ba-9

O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)[C@]1(O)CCSC1

Duplicate 3-aminopyridine-like Assayed Check Availability on Manifold View
O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1(CO)CCC1

EDJ-MED-40433386-4

O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1(CO)CCC1

3-aminopyridine-like Check Availability on Manifold View
O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)[C@H](O)C1CCC1

EDJ-MED-40433386-5

O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)[C@H](O)C1CCC1

3-aminopyridine-like Check Availability on Manifold View
O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)[C@]12CCO[C@H]1CCOC2

EDJ-MED-40433386-6

O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)[C@]12CCO[C@H]1CCOC2

3-aminopyridine-like Check Availability on Manifold View
O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)[C@@]1(O)CCSC1

EDJ-MED-40433386-7

O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)[C@@]1(O)CCSC1

3-aminopyridine-like Check Availability on Manifold View
N#C[C@]1(C(=O)NC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CCOC1

EDJ-MED-40433386-8

N#C[C@]1(C(=O)NC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CCOC1

3-aminopyridine-like Check Availability on Manifold View
O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)[C@H]1CCc2ncnn2C1

EDJ-MED-40433386-9

O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)[C@H]1CCc2ncnn2C1

3-aminopyridine-like Check Availability on Manifold View
NCC1(C(=O)NC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

EDJ-MED-40433386-10

NCC1(C(=O)NC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

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

Sprint 5 library 2 reliable transformations with DDG < = -1.25, clogP < 4. DDG option increased due to reduced number of compounds predicted potent in this library.

Discussion:

Contributor: Ed J Griffen, MedChemica Ltd - Tue, 19 Jan 2021 13:46:43 +0000