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].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
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
Click here for help
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)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
Database Links Click here for help
GtoPdb PubChem SID 336446963
PubChem CID 126970684
Search Google for chemical match using the InChIKey UMLDEMVOMRDOLS-UHFFFAOYSA-N
Search Google for chemicals with the same backbone UMLDEMVOMRDOLS
UniChem Compound Search for chemical match using the InChIKey UMLDEMVOMRDOLS-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey UMLDEMVOMRDOLS-UHFFFAOYSA-N