NS-398   Click here for help

GtoPdb Ligand ID: 8976

Synonyms: NS 398
PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: NS-398 is a non-steroidal anti-inflammatory agent with potent analgesic and antipyretic effects. It inhibits cyclooxygenase 2 (COX2) [1-2].
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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 314.09
XLogP 2.9
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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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/C13H18N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3
InChI Key KTDZCOWXCWUPEO-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-(2-cyclohexyloxy-4-nitrophenyl)methanesulfonamide
Synonyms Click here for help
NS 398
Database Links Click here for help
BindingDB Ligand 50029593
ChEMBL Ligand CHEMBL7162
GtoPdb PubChem SID 310264756
PubChem CID 4553
RCSB PDB Ligand NS4
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Tocris
NS 398
Cat. No. 0942