compound 13e [PMID: 16759857]   Click here for help

GtoPdb Ligand ID: 8786

Compound class: Synthetic organic
Comment: The development of compound 13e is reported in [1]. This compound inhibits the endothelially expressed receptor tyrosine phosphatase HPTPβ (PTPRB).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 152.62
Molecular weight 483.16
XLogP 3.89
No. Lipinski's rules broken 0
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Canonical SMILES Cc1noc(n1)C(c1onc(n1)C)(Cc1ccc(cc1)NS(=O)(=O)O)CCCc1ccccc1
Isomeric SMILES Cc1noc(n1)C(c1onc(n1)C)(Cc1ccc(cc1)NS(=O)(=O)O)CCCc1ccccc1
InChI InChI=1S/C23H25N5O5S/c1-16-24-21(32-26-16)23(22-25-17(2)27-33-22,14-6-9-18-7-4-3-5-8-18)15-19-10-12-20(13-11-19)28-34(29,30)31/h3-5,7-8,10-13,28H,6,9,14-15H2,1-2H3,(H,29,30,31)
Selectivity at catalytic receptors
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
RTP Type B Hs Inhibitor Inhibition 7.2 pIC50 - 1
pIC50 7.2 (IC50 7x10-8 M) [1]