compound 24 [PMID: 15955699]   

GtoPdb Ligand ID: 8131

Compound class: Synthetic organic
Comment: Compound 24 is a potent inhibitor of ribosomal protein S6 kinase, polypeptide 5 (RPS6KA5), also known as MSK1 [1]. This compound has selectivity over glycogen synthase 3 (GSK3) and ribosomal protein S6 kinase, polypeptide 1 (aka RSK1).
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 110.92
Molecular weight 328.18
XLogP 0.31
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCn1c(nc2c1c(CN1CCNCC1)cnc2)c1nonc1N
Isomeric SMILES CCn1c(nc2c1c(CN1CCNCC1)cnc2)c1nonc1N
InChI InChI=1S/C15H20N8O/c1-2-23-13-10(9-22-5-3-17-4-6-22)7-18-8-11(13)19-15(23)12-14(16)21-24-20-12/h7-8,17H,2-6,9H2,1H3,(H2,16,21)
InChI Key OXZLPOLYTISTQY-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
4-[1-ethyl-7-(piperazin-1-ylmethyl)imidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine
Database Links
ChEMBL Ligand CHEMBL415770
GtoPdb PubChem SID 249565811
PubChem CID 44397277
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