compound 2-2c [PMID: 32003560]   Click here for help

GtoPdb Ligand ID: 10689

PDB Ligand
Compound class: Synthetic organic
Comment: Compound 2-2c is a selective inhibitor of DYRK1A whose chemical structure is derived from that of the DYRK1 kinase inhibitor harmine [1]. It was developed for potential to promote pancreatic β-cell proliferation as a novel mechanism to be applied to the treatment of type 1 diabetes. It produces predicted effects on β-cells in vitro and in vivo.
See also GNF2133, which is a selective DYRK1A inhibitor with a different chemical scaffold [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 70.14
Molecular weight 297.15
XLogP 1.98
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc2c(c1)n(CCCC(=O)N)c1c2ccnc1C
Isomeric SMILES COc1ccc2c(c1)n(CCCC(=O)N)c1c2ccnc1C
InChI InChI=1S/C17H19N3O2/c1-11-17-14(7-8-19-11)13-6-5-12(22-2)10-15(13)20(17)9-3-4-16(18)21/h5-8,10H,3-4,9H2,1-2H3,(H2,18,21)
InChI Key MRZRJTZGNFPMNY-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-(7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)butanamide
Database Links Click here for help
GtoPdb PubChem SID 404859136
PubChem CID 139520309
RCSB PDB Ligand QKG
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