POLMACOXIB

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Synonyms
Status
Molecule Category UNKNOWN
ATC M01AH07
UNII IJ34D6YPAO

Structure

InChI Key IJWPAFMIFNSIGD-UHFFFAOYSA-N
Smiles CC1(C)OC(c2ccc(S(N)(=O)=O)cc2)=C(c2cccc(F)c2)C1=O
InChI
InChI=1S/C18H16FNO4S/c1-18(2)17(21)15(12-4-3-5-13(19)10-12)16(24-18)11-6-8-14(9-7-11)25(20,22)23/h3-10H,1-2H3,(H2,20,22,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H16FNO4S
Molecular Weight 361.39
AlogP 2.72
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 86.46
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 25.0

Bioactivity

Mechanism of Action Action Reference
Carbonic anhydrase I inhibitor INHIBITOR PubMed
Protein: Carbonic anhydrase I
Description: Carbonic anhydrase 1
Organism : Homo sapiens
P00915 ENSG00000133742
Protein: Carbonic anhydrase II
Description: Carbonic anhydrase 2
Organism : Homo sapiens
P00918 ENSG00000104267
Protein: Cyclooxygenase-2
Description: Prostaglandin G/H synthase 2
Organism : Homo sapiens
P35354 ENSG00000073756
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 3 - - -
Assay Description Organism Bioactivity Reference
In vitro inhibitory activity against prostaglandin G/H synthase 2 using mouse peritoneal macrophage method None 0.003 ug.mL-1
In vitro inhibitory activity against prostaglandin G/H synthase 1 using mouse peritoneal macrophage method None 0.3 ug.mL-1
Inhibition of carrageenan-induced rat foot oedema following 3 mg/kg administration. Rattus norvegicus 47.0 %
Inhibition of COX2 in C57BL/6 mouse peritoneal macrophages assessed as reduction in PGE2 formation pre-incubated for 2 hrs before LPS stimulation for 16 hrs followed by arachidonic acid addition and measured after 10 mins in presence of 500 uM aspirin by radio-immuno assay or enzyme-immunoassay Mus musculus 0.0067 ug.mL-1
Inhibition of COX1 in C57BL/6 mouse peritoneal macrophages assessed as reduction in PGE2 formation pre-incubated for 2 hrs followed by arachidonic acid addition and measured after 10 mins by radio-immuno assay or enzyme-immunoassay Mus musculus 1.02 ug.mL-1
Anti-inflammatory activity in Sprague-Dawley rat assessed as inhibition of carrageenan-induced foot edema at 3 mg/kg dosed through oral gavage 1 hr before carrageenan challenge and measured 3 hrs after carrageenan challenge Rattus norvegicus 47.0 %
Analgesic activity in carrageenan-stimulated Sprague-Dawley rat model of hyperalgesia assessed as reduction in thermal stimuli-induced nociceptive responses by measuring withdrawal latency at 1 mg/kg dosed through oral gavage and measured 3 hrs after carrageenan challenge Rattus norvegicus 92.0 %
Inhibition of COX-1 in LPS-induced mouse peritoneal macrophages Mus musculus 3.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL166863
DrugBank DB12399
DrugCentral 5240
FDA SRS IJ34D6YPAO
Guide to Pharmacology 8316
PDB 949
PubChem 9841854
SureChEMBL SCHEMBL3233093
ZINC ZINC000000589683
CONTENTS