Submission Details

JOR-UNI-61e7b1d5
Molecule(s):
CCNc1ncc(C#N)cc1NC(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-1

CCNc1ncc(C#N)cc1NC(=O)Nc1cccnc1

3-aminopyridine-like Check Availability on Manifold View
N#Cc1cccc(NC(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-2
Duplicate of:
DAR-DIA-23aa0b97-5

N#Cc1cccc(NC(=O)Nc2cccnc2)c1

Duplicate 3-aminopyridine-like Made Check Availability on Manifold View
N#Cc1cccc(N(CN2CCOCC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-3

N#Cc1cccc(N(CN2CCOCC2)C(=O)Nc2cccnc2)c1

3-aminopyridine-like Check Availability on Manifold View
CCNc1ncc(C#N)cc1N(CN1CCOCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-4

CCNc1ncc(C#N)cc1N(CN1CCOCC1)C(=O)Nc1cccnc1

3-aminopyridine-like Check Availability on Manifold View
N#Cc1cccc(N(CN2CCC(O)CC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-5

N#Cc1cccc(N(CN2CCC(O)CC2)C(=O)Nc2cccnc2)c1

3-aminopyridine-like Check Availability on Manifold View
CCNc1ncc(C#N)cc1N(CN1CCC(O)CC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-6

CCNc1ncc(C#N)cc1N(CN1CCC(O)CC1)C(=O)Nc1cccnc1

3-aminopyridine-like Check Availability on Manifold View
N#Cc1cccc(N(CCC(=N)N)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-7

N#Cc1cccc(N(CCC(=N)N)C(=O)Nc2cccnc2)c1

3-aminopyridine-like Check Availability on Manifold View
CCNc1ncc(C#N)cc1N(CCC(=N)N)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-8

CCNc1ncc(C#N)cc1N(CCC(=N)N)C(=O)Nc1cccnc1

3-aminopyridine-like Check Availability on Manifold View
N#Cc1cccc(N(CCC2CC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-9

N#Cc1cccc(N(CCC2CC2)C(=O)Nc2cccnc2)c1

3-aminopyridine-like Check Availability on Manifold View
N#Cc1cccc(N(CCN2CCCOCC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-10

N#Cc1cccc(N(CCN2CCCOCC2)C(=O)Nc2cccnc2)c1

3-aminopyridine-like Check Availability on Manifold View
CCNc1ncc(C#N)cc1N(CCN1CCCOCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-11

CCNc1ncc(C#N)cc1N(CCN1CCCOCC1)C(=O)Nc1cccnc1

3-aminopyridine-like Check Availability on Manifold View
N#Cc1cccc(N(CN2CCNCC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-12

N#Cc1cccc(N(CN2CCNCC2)C(=O)Nc2cccnc2)c1

3-aminopyridine-like Check Availability on Manifold View
CCNc1ncc(C#N)cc1N(CN1CCNCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-13

CCNc1ncc(C#N)cc1N(CN1CCNCC1)C(=O)Nc1cccnc1

3-aminopyridine-like Check Availability on Manifold View
CN1CCN(CN(C(=O)Nc2cccnc2)c2cccc(C#N)c2)CC1

JOR-UNI-61e7b1d5-14

CN1CCN(CN(C(=O)Nc2cccnc2)c2cccc(C#N)c2)CC1

3-aminopyridine-like Check Availability on Manifold View
CCNc1ncc(C#N)cc1N(CN1CCN(C)CC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-15

CCNc1ncc(C#N)cc1N(CN1CCN(C)CC1)C(=O)Nc1cccnc1

3-aminopyridine-like Check Availability on Manifold View
N#Cc1cccc(N(CCN2CCOCC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-16

N#Cc1cccc(N(CCN2CCOCC2)C(=O)Nc2cccnc2)c1

3-aminopyridine-like Check Availability on Manifold View
CCNc1ncc(C#N)cc1N(CCN1CCOCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-17

CCNc1ncc(C#N)cc1N(CCN1CCOCC1)C(=O)Nc1cccnc1

3-aminopyridine-like Check Availability on Manifold View
N#Cc1cccc(N(CCC2CCCCC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-18

N#Cc1cccc(N(CCC2CCCCC2)C(=O)Nc2cccnc2)c1

3-aminopyridine-like Check Availability on Manifold View
CCNc1ncc(C#N)cc1N(CCC1CCCCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-19

CCNc1ncc(C#N)cc1N(CCC1CCCCC1)C(=O)Nc1cccnc1

3-aminopyridine-like Check Availability on Manifold View
N#Cc1cccc(N(CC2CCCCC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-20

N#Cc1cccc(N(CC2CCCCC2)C(=O)Nc2cccnc2)c1

3-aminopyridine-like Check Availability on Manifold View
CCNc1ncc(C#N)cc1N(CC1CCCCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-21

CCNc1ncc(C#N)cc1N(CC1CCCCC1)C(=O)Nc1cccnc1

3-aminopyridine-like Check Availability on Manifold View
CC1CCN(CN(C(=O)Nc2cccnc2)c2cccc(C#N)c2)CC1

JOR-UNI-61e7b1d5-22

CC1CCN(CN(C(=O)Nc2cccnc2)c2cccc(C#N)c2)CC1

3-aminopyridine-like Check Availability on Manifold View
CCNc1ncc(C#N)cc1N(CN1CCC(C)CC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-23

CCNc1ncc(C#N)cc1N(CN1CCC(C)CC1)C(=O)Nc1cccnc1

3-aminopyridine-like Check Availability on Manifold View
N#Cc1cccc(N(CCN2CCC(O)CC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-24

N#Cc1cccc(N(CCN2CCC(O)CC2)C(=O)Nc2cccnc2)c1

3-aminopyridine-like Check Availability on Manifold View
CCNc1ncc(C#N)cc1N(CCN1CCC(O)CC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-25

CCNc1ncc(C#N)cc1N(CCN1CCC(O)CC1)C(=O)Nc1cccnc1

3-aminopyridine-like Check Availability on Manifold View
N#Cc1cccc(N(CCN2CCNCC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-26

N#Cc1cccc(N(CCN2CCNCC2)C(=O)Nc2cccnc2)c1

3-aminopyridine-like Check Availability on Manifold View
CCNc1ncc(C#N)cc1N(CCN1CCNCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-27

CCNc1ncc(C#N)cc1N(CCN1CCNCC1)C(=O)Nc1cccnc1

3-aminopyridine-like Check Availability on Manifold View
CN1CCN(CCN(C(=O)Nc2cccnc2)c2cccc(C#N)c2)CC1

JOR-UNI-61e7b1d5-28

CN1CCN(CCN(C(=O)Nc2cccnc2)c2cccc(C#N)c2)CC1

3-aminopyridine-like Check Availability on Manifold View
CCNc1ncc(C#N)cc1N(CCN1CCN(C)CC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-29

CCNc1ncc(C#N)cc1N(CCN1CCN(C)CC1)C(=O)Nc1cccnc1

3-aminopyridine-like Check Availability on Manifold View
N#Cc1cccc(N(CCN2CCCCC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-30

N#Cc1cccc(N(CCN2CCCCC2)C(=O)Nc2cccnc2)c1

3-aminopyridine-like Check Availability on Manifold View
CCNc1ncc(C#N)cc1N(CCN1CCCCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-31

CCNc1ncc(C#N)cc1N(CCN1CCCCC1)C(=O)Nc1cccnc1

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

Attempt to manually link fragments X305 and x0434. As in our previous submission, we explore the double alkylation of the urea to open a new vector for functionalisation with groups observed in other fragments or chemical space commonly sampled in medicinal chemistry. Fragments were manually build in Maestro and minimised to reduce clashes.

Inspired By:
Download PDB File
Discussion:

Contributor: Jordi Juarez-Jimenez , Salome Llabres, Universitat de Barcelona, EPCC - Fri, 27 Mar 2020 10:38:11 +0000