flurbiprofen   

GtoPdb Ligand ID: 4194

Synonyms: Ansaid® | Froben®
flurbiprofen is an approved drug (FDA (1986))
Compound class: Synthetic organic
Comment: Flurbiprofen is member of the nonsteroidal anti-inflammatory drug (NSAID) family. It has antipyretic and analgesic activity.
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2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 37.3
Molecular weight 244.09
XLogP 3.76
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OC(=O)C(c1ccc(c(c1)F)c1ccccc1)C
Isomeric SMILES OC(=O)C(c1ccc(c(c1)F)c1ccccc1)C
InChI InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)
InChI Key SYTBZMRGLBWNTM-UHFFFAOYSA-N
Selectivity at ion channels
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
ASIC1 Rn Channel blocker - 3.5 pIC50 - 2
pIC50 3.5 (IC50 3.5x10-4 M) ASIC1a [2]
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
COX-2 Hs Inhibitor Inhibition 8.0 pIC50 - 1
pIC50 8.0 (IC50 1x10-8 M) [1]
COX-1 Hs Inhibitor Inhibition 7.1 pIC50 - 3
pIC50 7.1 (IC50 7.5x10-8 M) [3]