IRAK-1/4 inhibitor   

GtoPdb Ligand ID: 5990

Compound class: Synthetic organic
Comment: This is compound 46 in [3].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 102.53
Molecular weight 395.16
XLogP 2.43
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C(c1cccc(c1)[N+](=O)[O-])Nc1nc2c(n1CCN1CCOCC1)cccc2
Isomeric SMILES O=C(c1cccc(c1)[N+](=O)[O-])Nc1nc2c(n1CCN1CCOCC1)cccc2
InChI InChI=1S/C20H21N5O4/c26-19(15-4-3-5-16(14-15)25(27)28)22-20-21-17-6-1-2-7-18(17)24(20)9-8-23-10-12-29-13-11-23/h1-7,14H,8-13H2,(H,21,22,26)
InChI Key QTCFYQHZJIIHBS-UHFFFAOYSA-N
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
interleukin 1 receptor associated kinase 4 Hs Inhibitor Inhibition 6.7 pIC50 - 3
pIC50 6.7 (IC50 2x10-7 M) [3]
interleukin 1 receptor associated kinase 1 Hs Inhibitor Inhibition 6.5 pIC50 - 3
pIC50 6.5 (IC50 3x10-7 M) [3]