Submission Details

CHR-SOS-6c45c019
Molecule(s):
Cc1ccncc1NC(=O)NC1(C#Cc2ccccn2)CCCCC1

CHR-SOS-6c45c019-1

Cc1ccncc1NC(=O)NC1(C#Cc2ccccn2)CCCCC1

3-aminopyridine-like Check Availability on Manifold View
Cc1ccncc1NC(=O)NC1(C#Cc2cccnc2)CCCCC1

CHR-SOS-6c45c019-2

Cc1ccncc1NC(=O)NC1(C#Cc2cccnc2)CCCCC1

3-aminopyridine-like Check Availability on Manifold View
Cc1ccncc1NC(=O)NC1(C#Cc2cncnc2)CCCCC1

CHR-SOS-6c45c019-3

Cc1ccncc1NC(=O)NC1(C#Cc2cncnc2)CCCCC1

3-aminopyridine-like Check Availability on Manifold View
Cc1ccncc1NC(=O)NC1(C#Cc2ccccn2)CCCC1

CHR-SOS-6c45c019-4

Cc1ccncc1NC(=O)NC1(C#Cc2ccccn2)CCCC1

3-aminopyridine-like Check Availability on Manifold View
Cc1ccncc1NC(=O)NC1(C#Cc2cccnc2)CCCC1

CHR-SOS-6c45c019-5

Cc1ccncc1NC(=O)NC1(C#Cc2cccnc2)CCCC1

3-aminopyridine-like Check Availability on Manifold View
Cc1ccncc1NC(=O)NC1(C#Cc2cncnc2)CCCC1

CHR-SOS-6c45c019-6

Cc1ccncc1NC(=O)NC1(C#Cc2cncnc2)CCCC1

3-aminopyridine-like Check Availability on Manifold View
Cc1ccncc1NC(=O)NC1(C#Cc2ccccn2)CCC1

CHR-SOS-6c45c019-7

Cc1ccncc1NC(=O)NC1(C#Cc2ccccn2)CCC1

3-aminopyridine-like Check Availability on Manifold View
Cc1ccncc1NC(=O)NC1(C#Cc2cccnc2)CCC1

CHR-SOS-6c45c019-8

Cc1ccncc1NC(=O)NC1(C#Cc2cccnc2)CCC1

3-aminopyridine-like Check Availability on Manifold View
Cc1ccncc1NC(=O)NC1(C#Cc2cncnc2)CCC1

CHR-SOS-6c45c019-9

Cc1ccncc1NC(=O)NC1(C#Cc2cncnc2)CCC1

3-aminopyridine-like Check Availability on Manifold View
Cc1ccncc1NC(=O)NC1(C#Cc2ccccn2)CC1

CHR-SOS-6c45c019-10

Cc1ccncc1NC(=O)NC1(C#Cc2ccccn2)CC1

3-aminopyridine-like Check Availability on Manifold View
Cc1ccncc1NC(=O)NC1(C#Cc2cccnc2)CC1

CHR-SOS-6c45c019-11

Cc1ccncc1NC(=O)NC1(C#Cc2cccnc2)CC1

3-aminopyridine-like Check Availability on Manifold View
Cc1ccncc1NC(=O)NC1(C#Cc2cncnc2)CC1

CHR-SOS-6c45c019-12

Cc1ccncc1NC(=O)NC1(C#Cc2cncnc2)CC1

3-aminopyridine-like Check Availability on Manifold View
Cc1ccncc1NC(=O)NC1(C#Cc2cn(C)cn2)CCCCC1

CHR-SOS-6c45c019-13

Cc1ccncc1NC(=O)NC1(C#Cc2cn(C)cn2)CCCCC1

3-aminopyridine-like Check Availability on Manifold View
Cc1ccncc1NC(=O)NC1(C#Cc2cn(C)cn2)CCCC1

CHR-SOS-6c45c019-14

Cc1ccncc1NC(=O)NC1(C#Cc2cn(C)cn2)CCCC1

3-aminopyridine-like Check Availability on Manifold View
Cc1ccncc1NC(=O)NC1(C#Cc2cn(C)cn2)CCC1

CHR-SOS-6c45c019-15

Cc1ccncc1NC(=O)NC1(C#Cc2cn(C)cn2)CCC1

3-aminopyridine-like Check Availability on Manifold View
Cc1ccncc1NC(=O)NC1(C#Cc2cn(C)cn2)CC1

CHR-SOS-6c45c019-16

Cc1ccncc1NC(=O)NC1(C#Cc2cn(C)cn2)CC1

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

Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) 3) Rigidi ethynyl linker and N-heterocycles to stabilise conserved water network in X-ray crystal structures: - 2-pyridine - 3-pyridine - 4-pyridine - methyl-imidazole Urea variant of CHR-SOS-b30 - pyrimidine - pyridazine

Inspired By:
Discussion:

Contributor: Chris de Graaf, Sosei Heptares - Sun, 22 Mar 2020 21:33:37 +0000