compound II [PMID: 21329883]   Click here for help

GtoPdb Ligand ID: 9579

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Compound II [PMID: 21329883] is an inhibitor of the atypical IκK kinase TANK-binding kinase 1 (TBK1) [1]. TBK1 couples pathogen surveillance to induction of innate immune signaling, regulating the type I interferon response as a host defense mechanism.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 11
Topological polar surface area 95.75
Molecular weight 535.29
XLogP 2.38
No. Lipinski's rules broken 1
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Canonical SMILES COc1ccc(cc1)N1N=CC2C1N=C(N=C2)Nc1cc(OC)c(c(c1)OCCCN1CCN(CC1)C)OC
Isomeric SMILES COc1ccc(cc1)N1N=CC2C1N=C(N=C2)Nc1cc(OC)c(c(c1)OCCCN1CCN(CC1)C)OC
InChI InChI=1S/C28H37N7O4/c1-33-11-13-34(14-12-33)10-5-15-39-25-17-21(16-24(37-3)26(25)38-4)31-28-29-18-20-19-30-35(27(20)32-28)22-6-8-23(36-2)9-7-22/h6-9,16-20,27H,5,10-15H2,1-4H3,(H,31,32)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
GtoPdb PubChem SID 336446965
PubChem CID 126970685
Search Google for chemical match using the InChIKey DRSHXJFUUPIBHX-UHFFFAOYSA-N
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UniChem Connectivity Search for chemical match using the InChIKey DRSHXJFUUPIBHX-UHFFFAOYSA-N