POLMACOXIB

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Synonyms
Status
Molecule Category Free-form
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

Pharmacology

Mechanism of Action Action Reference
Carbonic anhydrase I inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 3 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Mus musculus
- 3 - - -
Rattus norvegicus
- - - - 47

Target Conservation

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

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
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