LASSBio-1524   Click here for help

GtoPdb Ligand ID: 11066

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: LASSBio-1524 is an inhibitor of the IKK-β (kappa β kinase inhibitor) enzyme, which participates in the activation of the nuclear factor κB (NF-κB) canonical pathway.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 84.6
Molecular weight 319.1
XLogP 5.15
No. Lipinski's rules broken 1
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Canonical SMILES O=C(c1ccc2c(c1)cccc2)N/N=C/c1ccc(cc1)[N+](=O)[O-]
Isomeric SMILES O=C(c1ccc2c(c1)cccc2)N/N=C/c1ccc(cc1)[N+](=O)[O-]
InChI InChI=1S/C18H13N3O3/c22-18(16-8-7-14-3-1-2-4-15(14)11-16)20-19-12-13-5-9-17(10-6-13)21(23)24/h1-12H,(H,20,22)/b19-12+
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Molecular structure representations generated using Open Babel