GSK-3beta inhibitor XI   Click here for help

GtoPdb Ligand ID: 5981

Synonyms: GSK-3b inhibitor XI
Compound class: Synthetic organic
Comment: The synthesis and discovery of this compound is described in [3] where it is compound 33.
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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 5
Topological polar surface area 110
Molecular weight 349.12
XLogP 0.13
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OCCCn1cc(c2c1nccc2)C1=C(C(=O)NC1=O)c1cnccn1
Isomeric SMILES OCCCn1cc(c2c1nccc2)C1=C(C(=O)NC1=O)c1cnccn1
InChI InChI=1S/C18H15N5O3/c24-8-2-7-23-10-12(11-3-1-4-21-16(11)23)14-15(18(26)22-17(14)25)13-9-19-5-6-20-13/h1,3-6,9-10,24H,2,7-8H2,(H,22,25,26)
InChI Key ZDEJZKULWCZIHL-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[1-(3-hydroxypropyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(pyrazin-2-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
Synonyms Click here for help
GSK-3b inhibitor XI
Database Links Click here for help
CAS Registry No. 626604-39-5
ChEMBL Ligand CHEMBL272629
GtoPdb PubChem SID 178102604
PubChem CID 10020713
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