VALDECOXIB

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC M01AH03
UNII 2919279Q3W
EPA CompTox DTXSID6044226

Structure

InChI Key LNPDTQAFDNKSHK-UHFFFAOYSA-N
Smiles Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1
InChI
InChI=1S/C16H14N2O3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19,20)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H14N2O3S
Molecular Weight 314.37
AlogP 2.96
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 86.19
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 22.0

Pharmacology

Mechanism of Action Action Reference
Cyclooxygenase-2 inhibitor INHIBITOR DailyMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Lyase
- 27-340 - 13-912 -
Enzyme Oxidoreductase
- 5-660 - - 37-98
Enzyme
- 5-660 - 13-912 37-98
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 94.41-120.37
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Anopheles gambiae
- - - 164 -
Astrosclera willeyana
- - - 517 -
Bos taurus
- - - 340-340 -
Brucella suis
- - - 19-612 -
Candida albicans
- - - 699-699 -
Candida glabrata
- - - 97 -
Chionodraco hamatus
- - - 726 -
Colwellia psychrerythraea
- - - 343 -
Cricetulus griseus
- - - - 94.41-120.37
Cryptococcus neoformans
- - - 704-704 -
Enterobacter sp.
- - - 133 -
Helicobacter pylori
- - - 43 -
Homo sapiens
- 5-890 - 13-912 -
Legionella pneumophila subsp. pneumophila str. Philadelphia 1
- - - 536-879 -
Leishmania chagasi
- - - 338 -
Leishmania donovani chagasi
- - - 130-338 -
Methanosarcina thermophila
- - - 130-240 -
Mus musculus
- - - 66 -
Mycobacterium tuberculosis
- - - 682-682 -
Nostoc commune
- - - 53.1-53.1 -
Plasmodium falciparum
- - - 226 -
Porphyromonas gingivalis
- - - 755-755 -
Pseudoalteromonas haloplanktis
- - - 735-735 -
Saccharomyces cerevisiae
- - - 654 -
Streptococcus mutans UA159
- - - 444 -
Stylophora pistillata
- - - 28.7-28.7 -
Sulfurihydrogenibium yellowstonense
- - - 5.3-5.3 -
Thalassiosira weissflogii
- - - 378 -
Thiomicrospira crunogena XCL-2
- - - 529 -
Trypanosoma cruzi
- - - 82.7 -
Vibrio cholerae
- - - 89.7-817 -

Target Conservation

Protein: Cyclooxygenase-2
Description: Prostaglandin G/H synthase 2
Organism : Homo sapiens
P35354 ENSG00000073756

Related Entries

Cross References

Resources Reference
ChEBI 63634
ChEMBL CHEMBL865
DrugBank DB00580
DrugCentral 2799
FDA SRS 2919279Q3W
Human Metabolome Database HMDB0005033
Guide to Pharmacology 2894
KEGG D02709
PDB COX
PharmGKB PA10226
PubChem 119607
SureChEMBL SCHEMBL3356
ZINC ZINC000000006694
CONTENTS