oxaprozin   

GtoPdb Ligand ID: 7252

Synonyms: Daypro® | WY-21743
oxaprozin is an approved drug (FDA (1992))
Compound class: Synthetic organic
Comment: Oxaprozin is a nonsteroidal anti-inflammatory drug (NSAID).
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 63.33
Molecular weight 293.11
XLogP 3.67
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OC(=O)CCc1nc(c(o1)c1ccccc1)c1ccccc1
Isomeric SMILES OC(=O)CCc1nc(c(o1)c1ccccc1)c1ccccc1
InChI InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21)
InChI Key OFPXSFXSNFPTHF-UHFFFAOYSA-N
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
COX-1 Hs Inhibitor Inhibition 5.7 pIC50 - 1
pIC50 5.7 (IC50 2.2x10-6 M) [1]
epoxide hydrolase 2 Hs Inhibitor Inhibition 5.3 pIC50 - 2
pIC50 5.3 (IC50 5x10-6 M) [2]
Description: Inhibition of sEH's phosphatase activity in vitro using bacterially-expressed recombinant N-terminal domain of sEH.
COX-2 Hs Inhibitor Inhibition 4.4 pIC50 - 1
pIC50 4.4 (IC50 3.6x10-5 M) [1]