SKI II   Click here for help

GtoPdb Ligand ID: 6041

Synonyms: SKI 2 | SKI-II
PDB Ligand
Compound class: Synthetic organic
Comment: The discovery of this selective sphingosine kinase inhibitor is described in [3], where it is called compound II.
The above article cites [8] for the creation of the human sphingosine kinase protein used in their kinase assay. BLAST searches using the accession numbers in this article indicate the kinase assay was performed using the SPHK1 isozyme. SKI II exhibits some selectivity toward SK2 as a kinase inhibitor (Ki for SK2 = 7.9 μM vs. SK1 = 16 μM) [3]. It is a more powerful promoter of SK1-degradation than of SK2-degradation [7].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 73.39
Molecular weight 302.03
XLogP 4.29
No. Lipinski's rules broken 0
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Canonical SMILES Oc1ccc(cc1)Nc1scc(n1)c1ccc(cc1)Cl
Isomeric SMILES Oc1ccc(cc1)Nc1scc(n1)c1ccc(cc1)Cl
InChI InChI=1S/C15H11ClN2OS/c16-11-3-1-10(2-4-11)14-9-20-15(18-14)17-12-5-7-13(19)8-6-12/h1-9,19H,(H,17,18)
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Molecular structure representations generated using Open Babel