compound 1 [PMID: 21742770]   Click here for help

GtoPdb Ligand ID: 8190

Compound class: Synthetic organic
Comment: Compound 1 was identified as a potent inhibitor of serine/threonine kinase 33 (STK33) in a high-throughput screen of a compound library [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 1
Rotatable bonds 6
Topological polar surface area 67.16
Molecular weight 444.23
XLogP 4.74
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1cc(ccc1N1CCN(CC1)C)Nc1ccc2c(n1)n(nc2)c1ccc(cc1)OC
Isomeric SMILES COc1cc(ccc1N1CCN(CC1)C)Nc1ccc2c(n1)n(nc2)c1ccc(cc1)OC
InChI InChI=1S/C25H28N6O2/c1-29-12-14-30(15-13-29)22-10-5-19(16-23(22)33-3)27-24-11-4-18-17-26-31(25(18)28-24)20-6-8-21(32-2)9-7-20/h4-11,16-17H,12-15H2,1-3H3,(H,27,28)
InChI Key LZQFMCFJCXQTTG-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1-(4-methoxyphenyl)pyrazolo[3,4-b]pyridin-6-amine
Database Links Click here for help
ChEMBL Ligand CHEMBL2203524
GtoPdb PubChem SID 249565870
PubChem CID 71452170
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