PHENYLBUTAZONE

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC M01AA01 M02AA01
UNII GN5P7K3T8S
EPA CompTox DTXSID9021136

Structure

InChI Key VYMDGNCVAMGZFE-UHFFFAOYSA-N
Smiles CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
InChI
InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H20N2O2
Molecular Weight 308.38
AlogP 3.79
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 40.62
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 23.0

Metabolites Network

visNetwork

Pharmacology

Mechanism of Action Action Reference
Cyclooxygenase inhibitor INHIBITOR Expert
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - 85
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 15.1-70.89
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 62.24-70.89
Homo sapiens
- - - - 15.1-25.1
Mus musculus
- - - - 43-70.9
Oryctolagus cuniculus
- - - - 44-89
Rattus norvegicus
- - - - 0-85

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

Related Entries

Cross References

Resources Reference
ChEBI 48574
ChEMBL CHEMBL101
DrugBank DB00812
DrugCentral 2145
FDA SRS GN5P7K3T8S
Human Metabolome Database HMDB0014950
Guide to Pharmacology 7270
KEGG C07440
PDB P1Z
PharmGKB PA450932
PubChem 4781
SureChEMBL SCHEMBL3632
ZINC ZINC000100004227
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