niflumic acid   

GtoPdb Ligand ID: 2439

niflumic acid is an approved drug
Compound class: Synthetic organic
Comment: Niflumic acid is used clinically as an anti-inflammatory agent due to its action as a cyclooxygenase-2 (COX-2) inhibitor.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 62.22
Molecular weight 282.06
XLogP 3.68
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F
Isomeric SMILES OC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F
InChI InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)
InChI Key JZFPYUNJRRFVQU-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
Approved drug? Yes
IUPAC Name
2-[[3-(trifluoromethyl)phenyl]amino]pyridine-3-carboxylic acid
International Nonproprietary Names
INN number INN
2194 niflumic acid
Database Links
BitterDB Ligand 941
CAS Registry No. 4394-00-7
ChEMBL Ligand CHEMBL63323
DrugBank Ligand DB04552
DrugCentral Ligand 1925
GtoPdb PubChem SID 135650716
PubChem CID 4488
RCSB PDB Ligand NFL
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Wikipedia Niflumic_acid

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Tocris
Niflumic acid
Cat. No. 4112