GSK343   Click here for help

GtoPdb Ligand ID: 8240

Synonyms: compound 6 [PMID 24900432] [2] | GSK 343
PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: GSK343 is a cell-permeable inhibitor of EZH2 histone H3 methyltransferase activity, developed by GlaxoSmithKline and included in the Structural Genomics Consortium's (SGCs) portfilio of epigenetic probe compounds [1-2].
Click here to link to the SGC's full list of epigenetics probes.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 99.15
Molecular weight 541.32
XLogP 6.35
No. Lipinski's rules broken 1
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Canonical SMILES CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(cc2c1cnn2C(C)C)c1ccnc(c1)N1CCN(CC1)C
Isomeric SMILES CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(cc2c1cnn2C(C)C)c1ccnc(c1)N1CCN(CC1)C
InChI InChI=1S/C31H39N7O2/c1-6-7-23-14-21(4)35-31(40)26(23)18-33-30(39)25-15-24(16-28-27(25)19-34-38(28)20(2)3)22-8-9-32-29(17-22)37-12-10-36(5)11-13-37/h8-9,14-17,19-20H,6-7,10-13,18H2,1-5H3,(H,33,39)(H,35,40)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
compound 6 [PMID 24900432] [2] | GSK 343
Database Links Click here for help
CAS Registry No. 1346704-33-3
ChEMBL Ligand CHEMBL2204995
GtoPdb PubChem SID 249565920
PubChem CID 71268957
RCSB PDB Ligand A97
Search Google for chemical match using the InChIKey ULNXAWLQFZMIHX-UHFFFAOYSA-N
Search Google for chemicals with the same backbone ULNXAWLQFZMIHX
UniChem Compound Search for chemical match using the InChIKey ULNXAWLQFZMIHX-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey ULNXAWLQFZMIHX-UHFFFAOYSA-N

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GSK 343 (links to external site)
Cat. No. 6128