varespladib   Click here for help

GtoPdb Ligand ID: 9657

Synonyms: compound 6m [PMID: 8978844] | LY315920 | S-5920 | varespladib methyl (A-002) | varespladib sodium (A-001)
PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Varespladib (LY315920) is a secretory phospholipase A2 (sPLA2) inhibitor [1-2] in clinical development. The administered form can be varespladib sodium (A-001, for intravenuous administration) or varespladib methyl (A-002, for oral administration). The history of varespladib's discovery and development is summarized in [3].
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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 8
Topological polar surface area 111.62
Molecular weight 380.14
XLogP 2.39
No. Lipinski's rules broken 0
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Canonical SMILES CCc1c(C(=O)C(=O)N)c2c(n1Cc1ccccc1)cccc2OCC(=O)O
Isomeric SMILES CCc1c(C(=O)C(=O)N)c2c(n1Cc1ccccc1)cccc2OCC(=O)O
InChI InChI=1S/C21H20N2O5/c1-2-14-19(20(26)21(22)27)18-15(9-6-10-16(18)28-12-17(24)25)23(14)11-13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3,(H2,22,27)(H,24,25)
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Molecular structure representations generated using Open Babel