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
Classification
Compound class Synthetic organic
IUPAC Name
N-{1-[2-(morpholin-4-yl)ethyl]-1H-1,3-benzodiazol-2-yl}-3-nitrobenzamide
Database Links
CAS Registry No. 509093-47-4
ChEMBL Ligand CHEMBL379787
GtoPdb PubChem SID 178102612
PubChem CID 11983295
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Tocris
IRAK1/4 Inhibitor I
Cat. No. 5665