AZD2858   Click here for help

GtoPdb Ligand ID: 8478

Synonyms: AZD 2858 | AZD-2858 | compound 18 [PMID: 22489897]
PDB Ligand
Compound class: Synthetic organic
Comment: AZD2858 is an orally active inhibitor of glycogen synthase kinase 3 beta (GSK-3β) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 10
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 142.79
Molecular weight 453.16
XLogP 0.43
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CN1CCN(CC1)S(=O)(=O)c1ccc(cc1)c1cnc(c(n1)C(=O)Nc1cccnc1)N
Isomeric SMILES CN1CCN(CC1)S(=O)(=O)c1ccc(cc1)c1cnc(c(n1)C(=O)Nc1cccnc1)N
InChI InChI=1S/C21H23N7O3S/c1-27-9-11-28(12-10-27)32(30,31)17-6-4-15(5-7-17)18-14-24-20(22)19(26-18)21(29)25-16-3-2-8-23-13-16/h2-8,13-14H,9-12H2,1H3,(H2,22,24)(H,25,29)
InChI Key FHCSBLWRGCOVPT-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-pyridin-3-ylpyrazine-2-carboxamide
Synonyms Click here for help
AZD 2858 | AZD-2858 | compound 18 [PMID: 22489897]
Database Links Click here for help
Specialist databases
Reactome Drug Reactome logo R-ALL-9687651
Reactome Reaction Reactome logo R-HSA-9687724
Other databases
CAS Registry No. 486424-20-8
ChEMBL Ligand CHEMBL2177161
GtoPdb PubChem SID 252166687
PubChem CID 10138980
RCSB PDB Ligand GR9
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SynPHARM 82212 (in complex with glycogen synthase kinase 3 beta)