NABUMETONE

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Trade Names
Synonyms
Status
Molecule Category UNKNOWN
ATC M01AX01
UNII LW0TIW155Z
EPA CompTox DTXSID4045472

Structure

InChI Key BLXXJMDCKKHMKV-UHFFFAOYSA-N
Smiles COc1ccc2cc(CCC(C)=O)ccc2c1
InChI
InChI=1S/C15H16O2/c1-11(16)3-4-12-5-6-14-10-15(17-2)8-7-13(14)9-12/h5-10H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H16O2
Molecular Weight 228.29
AlogP 3.37
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 4.0
Polar Surface Area 26.3
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 17.0

Metabolites Network

visNetwork

Bioactivity

Mechanism of Action Action Reference
Cyclooxygenase-2 inhibitor INHIBITOR DailyMed Wikipedia
Protein: Cyclooxygenase-2
Description: Prostaglandin G/H synthase 2
Organism : Homo sapiens
P35354 ENSG00000073756
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
- - - - 111
Assay Description Organism Bioactivity Reference
DRUGMATRIX: Monoamine Oxidase MAO-A enzyme inhibition (substrate: Kynuramine) None 998.0 nM
Inhibition of sodium fluorescein uptake in OATP1B1-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM Cricetulus griseus 203.04 %
Inhibition of sodium fluorescein uptake in OATP1B3-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM Cricetulus griseus 110.74 %
Antiinflammatory activity in Wistar rat assessed as inhibition of cotton pellet-induced granuloma formation at 50 mg/kg, po after 5 days relative to control Rattus norvegicus 39.0 %
Antiinflammatory activity in rat assessed as inhibition of carrageenan-induced paw edema at 15 mg/kg, po relative to control Rattus norvegicus 37.0 %
Antibacterial activity against Staphylococcus aureus MRSA ATCC 43300 (CO-ADD:GP_020); MIC in CAMBH media, using NBS plates, by OD(600) Staphylococcus aureus subsp. aureus 14.0 %
Antibacterial activity against Escherichia coli ATCC 25922 (CO-ADD:GN_001); MIC in CAMBH media using NBS plates, by OD(600) Escherichia coli 3.66 %
Antibacterial activity against Klebsiella pneumoniae MDR ATCC 70063 (CO-ADD:GN_003); MIC in CAMBH media using NBS plates, by OD(600) Klebsiella pneumoniae 8.45 %
Antibacterial activity against Pseudomonas aeruginosa ATCC 27853 (CO-ADD:GN_042); MIC in CAMBH media using NBS plates, by OD(600) Pseudomonas aeruginosa 12.84 %
Antibacterial activity against Acinetobacter baumannii ATCC 19606 (CO-ADD:GN_034); MIC in CAMBH media using NBS plates, by OD600 Acinetobacter baumannii 23.59 %
Antifungal activity against Candida albicans ATCC 90028 (CO-ADD:FG_001); MIC in YNB media using NBS plates, by OD630 Candida albicans 5.24 %
Antifungal activity against Cryptococcus neoformans H99 ATCC 208821 (CO-ADD:FG_002); MIC in YNB media using NBS plates, by Resazurin OD(600-570) Cryptococcus neoformans -7.4 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells at 10 uM after 48 hours by high content imaging Homo sapiens 8.18 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 14.56 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus 0.39 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus 0.39 %

Cross References

Resources Reference
ChEBI 7443
ChEMBL CHEMBL1070
DrugBank DB00461
DrugCentral 1863
FDA SRS LW0TIW155Z
Human Metabolome Database HMDB0014604
Guide to Pharmacology 7245
PDB NBO
PharmGKB PA450572
PubChem 4409
SureChEMBL SCHEMBL2256
ZINC ZINC000000020221
CONTENTS