GSK2239633A   

GtoPdb Ligand ID: 10416

Synonyms: compound 6 [PMID: 23409871] | GSK-2239633A
Compound class: Synthetic organic
Comment: GSK2239633A is a arylsulfonamide class CC-chemokine receptor 4 (CCR4) antagonist. It binds the intracellular domain of the receptor, and therefore has an allosteric mode of action [2].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 10
Topological polar surface area 159.17
Molecular weight 548.1
XLogP 2.9
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1cccc2c1c(nn2Cc1cccc(c1)CNC(=O)C(O)(C)C)NS(=O)(=O)c1ccc(s1)Cl
Isomeric SMILES COc1cccc2c1c(nn2Cc1cccc(c1)CNC(=O)C(O)(C)C)NS(=O)(=O)c1ccc(s1)Cl
InChI InChI=1S/C24H25ClN4O5S2/c1-24(2,31)23(30)26-13-15-6-4-7-16(12-15)14-29-17-8-5-9-18(34-3)21(17)22(27-29)28-36(32,33)20-11-10-19(25)35-20/h4-12,31H,13-14H2,1-3H3,(H,26,30)(H,27,28)
InChI Key YTEVTHHGQMUPHC-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-2-hydroxy-2-methylpropanamide
Synonyms
compound 6 [PMID: 23409871] | GSK-2239633A
Database Links
BindingDB Ligand 50380880
CAS Registry No. 1240516-71-5 (source: PubChem)
ChEMBL Ligand CHEMBL2018969
GtoPdb PubChem SID 385612176
PubChem CID 46861584
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Tocris
GSK 2239633A
Cat. No. 7071