IRAK4 inhibitor 4b [PMID: 18474425]   Click here for help

GtoPdb Ligand ID: 8080

PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: This is an experimental inhibitor of IRAK4 discovered by high throughput screening [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 92.37
Molecular weight 379.16
XLogP 2.49
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1cc(ccc1NC(=O)c1cccc(n1)c1ccn[nH]1)N1CCOCC1
Isomeric SMILES COc1cc(ccc1NC(=O)c1cccc(n1)c1ccn[nH]1)N1CCOCC1
InChI InChI=1S/C20H21N5O3/c1-27-19-13-14(25-9-11-28-12-10-25)5-6-17(19)23-20(26)18-4-2-3-15(22-18)16-7-8-21-24-16/h2-8,13H,9-12H2,1H3,(H,21,24)(H,23,26)
InChI Key RAFFLDOJXQAJPF-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[2-methoxy-4-(morpholin-4-yl)phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
Database Links Click here for help
BindingDB Ligand 50373415
ChEMBL Ligand CHEMBL256713
GtoPdb PubChem SID 249565760
PubChem CID 44449334
RCSB PDB Ligand DL1
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UniChem Compound Search for chemical match using the InChIKey RAFFLDOJXQAJPF-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey RAFFLDOJXQAJPF-UHFFFAOYSA-N