nimesulide   Click here for help

GtoPdb Ligand ID: 7401

Synonyms: R-805
Approved drug PDB Ligand Immunopharmacology Ligand
nimesulide is an approved drug
Compound class: Synthetic organic
Comment: Nimesulide is a non-steroidal anti-inflammatory drug (NSAID), with analgesic and antipyretic properties.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 106.92
Molecular weight 308.05
XLogP 2.63
No. Lipinski's rules broken 0
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Canonical SMILES [O-][N+](=O)c1ccc(c(c1)Oc1ccccc1)NS(=O)(=O)C
Isomeric SMILES [O-][N+](=O)c1ccc(c(c1)Oc1ccccc1)NS(=O)(=O)C
InChI InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
1. Ottanà R, Carotti S, Maccari R, Landini I, Chiricosta G, Caciagli B, Vigorita MG, Mini E. (2005)
In vitro antiproliferative activity against human colon cancer cell lines of representative 4-thiazolidinones. Part I.
Bioorg Med Chem Lett, 15 (17): 3930-3. [PMID:15993594]
2. Pochini L, Seidita A, Sensi C, Scalise M, Eberini I, Indiveri C. (2014)
Nimesulide binding site in the B0AT1 (SLC6A19) amino acid transporter. Mechanism of inhibition revealed by proteoliposome transport assay and molecular modelling.
Biochem Pharmacol, 89 (3): 422-30. [PMID:24704252]