TOLMETIN SODIUM

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Trade Names
Synonyms
Status
Molecule Category Salt-form
UNII WL259637KX
EPA CompTox DTXSID2091546

Structure

InChI Key QGUALMNFRILWRA-UHFFFAOYSA-M
Smiles Cc1ccc(C(=O)c2ccc(CC(=O)[O-])n2C)cc1.[Na+]
InChI
InChI=1S/C15H15NO3.Na/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18;/h3-8H,9H2,1-2H3,(H,17,18);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H14NNaO3
Molecular Weight 279.27
AlogP 2.19
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 59.3
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 19.0

Pharmacology

Mechanism of Action Action Reference
Cyclooxygenase inhibitor INHIBITOR PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 90.31-127.09
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 90.31-127.09

Target Conservation

Protein: Cyclooxygenase
Description: Prostaglandin G/H synthase 1
Organism : Homo sapiens
P23219 ENSG00000095303
Protein: Cyclooxygenase
Description: Prostaglandin G/H synthase 2
Organism : Homo sapiens
P35354 ENSG00000073756

Cross References

Resources Reference
ChEBI 9619
ChEMBL CHEMBL1200613
FDA SRS WL259637KX
KEGG C02328
PubChem 23677829
SureChEMBL SCHEMBL1477674
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