SB-747651A   

GtoPdb Ligand ID: 8130

Synonyms: compound 26 [1]
Compound class: Synthetic organic
Comment: SB-747651A 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 3
Rotatable bonds 5
Topological polar surface area 119.71
Molecular weight 342.19
XLogP 0.82
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCn1c(nc2c1c(CNC1CCNCC1)cnc2)c1nonc1N
Isomeric SMILES CCn1c(nc2c1c(CNC1CCNCC1)cnc2)c1nonc1N
InChI InChI=1S/C16H22N8O/c1-2-24-14-10(8-20-11-3-5-18-6-4-11)7-19-9-12(14)21-16(24)13-15(17)23-25-22-13/h7,9,11,18,20H,2-6,8H2,1H3,(H2,17,23)
InChI Key MBCJUIJWPYUEBX-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
N-[[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine
Synonyms
compound 26 [1]
Database Links
ChEMBL Ligand CHEMBL188434
GtoPdb PubChem SID 249565810
PubChem CID 11393719
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