nedocromil   

GtoPdb Ligand ID: 7607

Synonyms: FPL-59002 | nedocromil sodium | Rapitil® | Tilade®
nedocromil is an approved drug (FDA (1992))
Compound class: Synthetic organic
Comment: Nedocromil is considered to be a mast cell stabilising drug. Chemically it belongs to the benzopyrone family of compounds. In the US, production of inhaled nedocromil was terminated in 2008.
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2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 126.81
Molecular weight 371.1
XLogP 5.15
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CCCc1c2oc(cc(=O)c2cc2c1n(CC)c(cc2=O)C(=O)O)C(=O)O
Isomeric SMILES CCCc1c2oc(cc(=O)c2cc2c1n(CC)c(cc2=O)C(=O)O)C(=O)O
InChI InChI=1S/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26)
InChI Key RQTOOFIXOKYGAN-UHFFFAOYSA-N
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Molecular structure representations generated using Open Babel