compound 17d [PMID: 23099093]   

GtoPdb Ligand ID: 8196

Compound class: Synthetic organic
Comment: Compound 17d is an analogue assessed in a medicinal chemistry study to find novel, potent inhibitors of the TANK-binding kinase 1 (TBK1) and IKK-epsilon (IKKε) kinases [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 11
Topological polar surface area 91.41
Molecular weight 450.27
XLogP 3.46
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C(C1CCC1)NCCCNc1nc(ncc1C1CC1)Nc1ccc(cc1)N1CCOCC1
Isomeric SMILES O=C(C1CCC1)NCCCNc1nc(ncc1C1CC1)Nc1ccc(cc1)N1CCOCC1
InChI InChI=1S/C25H34N6O2/c32-24(19-3-1-4-19)27-12-2-11-26-23-22(18-5-6-18)17-28-25(30-23)29-20-7-9-21(10-8-20)31-13-15-33-16-14-31/h7-10,17-19H,1-6,11-16H2,(H,27,32)(H2,26,28,29,30)
InChI Key CJPMSUUANYLPET-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
N-{3-[(5-cyclopropyl-2-{[4-(morpholin-4-yl)phenyl]amino}pyrimidin-4-yl)amino]propyl}cyclobutanecarboxamide
Database Links
BindingDB Ligand 50401900
ChEMBL Ligand CHEMBL2207198
GtoPdb PubChem SID 249565876
PubChem CID 44465558
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