Submission Details

DAR-DIA-0f2f46c9
Molecule(s):
NS(=O)(=O)N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

DAR-DIA-0f2f46c9-1

NS(=O)(=O)N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

3-aminopyridine-like Check Availability on Manifold View
NS(=O)(=O)N1CC[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

DAR-DIA-0f2f46c9-2

NS(=O)(=O)N1CC[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

3-aminopyridine-like Check Availability on Manifold View
NS(=O)(=O)N1CC[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

DAR-DIA-0f2f46c9-3

NS(=O)(=O)N1CC[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

3-aminopyridine-like Check Availability on Manifold View
CS(=O)(=O)N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

DAR-DIA-0f2f46c9-4

CS(=O)(=O)N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

3-aminopyridine-like Check Availability on Manifold View
CS(=O)(=O)N1CC[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

DAR-DIA-0f2f46c9-5

CS(=O)(=O)N1CC[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

3-aminopyridine-like Check Availability on Manifold View
CS(=O)(=O)N1CC[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

DAR-DIA-0f2f46c9-6

CS(=O)(=O)N1CC[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

3-aminopyridine-like Check Availability on Manifold View
CNS(=O)(=O)N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

DAR-DIA-0f2f46c9-7

CNS(=O)(=O)N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

3-aminopyridine-like Check Availability on Manifold View
CNS(=O)(=O)N1CC[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

DAR-DIA-0f2f46c9-8

CNS(=O)(=O)N1CC[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

3-aminopyridine-like Check Availability on Manifold View
CNS(=O)(=O)N1CC[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

DAR-DIA-0f2f46c9-9

CNS(=O)(=O)N1CC[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

3-aminopyridine-like Check Availability on Manifold View
O=C(Nc1cncc2ccccc12)C1CCN(S(=O)(=O)O)c2ccc(Cl)cc21

DAR-DIA-0f2f46c9-10

O=C(Nc1cncc2ccccc12)C1CCN(S(=O)(=O)O)c2ccc(Cl)cc21

3-aminopyridine-like Check Availability on Manifold View
N[S+]([O-])N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

DAR-DIA-0f2f46c9-11

N[S+]([O-])N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

3-aminopyridine-like Check Availability on Manifold View
C[S+]([O-])N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

DAR-DIA-0f2f46c9-12

C[S+]([O-])N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

3-aminopyridine-like Check Availability on Manifold View
CN(C)S(=O)(=O)N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

DAR-DIA-0f2f46c9-13

CN(C)S(=O)(=O)N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

3-aminopyridine-like Check Availability on Manifold View
CN(C)S(=O)(=O)N1CC[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

DAR-DIA-0f2f46c9-14

CN(C)S(=O)(=O)N1CC[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

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

Sulfonamide analogues of RAL-THA-4aa06b95-1 targeting S4 and maintaining/reducing logP

Other Notes:

Model prepared using SeeSAR and preliminary structure of RAL-THA-4aa06b95-1 in immature crystal form

Inspired By:
Download PDB File
Discussion:

Contributor: Daren Fearon, Diamond Light Source Ltd - Fri, 29 Jan 2021 23:54:47 +0000