SNX0723   Click here for help

GtoPdb Ligand ID: 9260

PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: SNX-2112 is an orally available, Hsp90 inhibitor that exhibits antitumour activity in vitro. It has an EC50 for inhibition of α-synuclein (αSyn) oligomerization of approximately 48 nM and was able to rescue αSyn-induced toxicity [4]. This suggests its possible use in Parkinson's disease and other neurodegenerative disorders linked to protein misfolding. A more recent publication has looked at the specificity of this and other inhibitors between HSP90 paralogues [2]. In another study this inhibitor also significantly reduced the cytotoxicity of NK cells by decreasing viability, inducing apoptosis and down-regulating the expression of cytokines and functional receptors, suggesting a potential immunosuppressant strategy [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 85.83
Molecular weight 399.2
XLogP 3.25
No. Lipinski's rules broken 0
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Canonical SMILES NC(=O)c1c(NC2COCC2)cc(cc1F)n1cc(c2c1CC(C)(C)CC2=O)C
Isomeric SMILES NC(=O)c1c(N[C@@H]2COCC2)cc(cc1F)n1cc(c2c1CC(C)(C)CC2=O)C
InChI InChI=1S/C22H26FN3O3/c1-12-10-26(17-8-22(2,3)9-18(27)19(12)17)14-6-15(23)20(21(24)28)16(7-14)25-13-4-5-29-11-13/h6-7,10,13,25H,4-5,8-9,11H2,1-3H3,(H2,24,28)/t13-/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
ChEMBL Ligand CHEMBL3104858
GtoPdb PubChem SID 315661335
PubChem CID 67495834
Search Google for chemical match using the InChIKey GAGDTKJJVCLACJ-ZDUSSCGKSA-N
Search Google for chemicals with the same backbone GAGDTKJJVCLACJ
SynPHARM 83739 (in complex with heat shock protein 90 alpha family class A member 1)
UniChem Compound Search for chemical match using the InChIKey GAGDTKJJVCLACJ-ZDUSSCGKSA-N
UniChem Connectivity Search for chemical match using the InChIKey GAGDTKJJVCLACJ-ZDUSSCGKSA-N