compound 28xvii [PMID: 8809154]   Click here for help

GtoPdb Ligand ID: 8764

Compound class: Synthetic organic
Comment: compound 28xvii is reported in [1] as an inhibitor of secretory phospholopase A2 (sPLA2).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 111.1
Molecular weight 470.18
XLogP 4.64
No. Lipinski's rules broken 0
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Canonical SMILES CCc1c(C(=O)C(=O)N)c2n(c1Cc1ccccc1Cc1ccccc1)cccc2OCC(=O)O
Isomeric SMILES CCc1c(C(=O)C(=O)N)c2n(c1Cc1ccccc1Cc1ccccc1)cccc2OCC(=O)O
InChI InChI=1S/C28H26N2O5/c1-2-21-22(16-20-12-7-6-11-19(20)15-18-9-4-3-5-10-18)30-14-8-13-23(35-17-24(31)32)26(30)25(21)27(33)28(29)34/h3-14H,2,15-17H2,1H3,(H2,29,34)(H,31,32)
Bioactivity Comments
It is not entirely clear in [1], which isoform of sPLA2 was evaluated in the experiments. We have mapped the data to sPLA2-1B (PLA2G1B) as it is the first family member.
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
sPLA2-1B Hs Inhibitor Inhibition 8.9 pIC50 - 1
pIC50 8.9 (IC50 1.3x10-9 M) [1]
Description: Measured using a chromogenic assay.