AZ13102909   Click here for help

GtoPdb Ligand ID: 9577

Synonyms: AZ909
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: AZ13102909 is an inhibitor of the atypical IκB kinase TANK-binding kinase 1 (TBK1) [1-2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 5
Rotatable bonds 12
Topological polar surface area 142.23
Molecular weight 543.3
XLogP 4.24
No. Lipinski's rules broken 1
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Canonical SMILES COc1ccc(cc1)c1ccc(cc1)C1NC2C(=N1)C(=C(C=N2)C(=O)N)NNCCCNC(=O)C1CCCCC1
Isomeric SMILES COc1ccc(cc1)c1ccc(cc1)C1NC2C(=N1)C(=C(C=N2)C(=O)N)NNCCCNC(=O)C1CCCCC1
InChI InChI=1S/C30H37N7O3/c1-40-23-14-12-20(13-15-23)19-8-10-21(11-9-19)28-35-26-25(24(27(31)38)18-33-29(26)36-28)37-34-17-5-16-32-30(39)22-6-3-2-4-7-22/h8-15,18,22,28-29,34,36-37H,2-7,16-17H2,1H3,(H2,31,38)(H,32,39)
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
TANK binding kinase 1 Primary target of this compound Hs Inhibitor Inhibition 8.3 pIC50 - 2
pIC50 8.3 (IC50 5x10-9 M) [2]
Description: In vitro biochemical assay.