compound II [PMID: 21329883]   

GtoPdb Ligand ID: 9579

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.
2D Structure
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Physico-chemical Properties
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
SMILES / InChI / InChIKey
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)
InChI Key DRSHXJFUUPIBHX-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
N-{3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl}-1-(4-methoxyphenyl)-1H,3aH,7aH-pyrazolo[3,4-d]pyrimidin-6-amine
Database Links
GtoPdb PubChem SID 336446965
PubChem CID 126970685
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