NABUMETONE


Trade Names	NABUMETONE RELAFEN
Synonyms	BRL 14777 BRL-14777 NSC-758623 Nabumetone Relafen Relifex
Status
Molecule Category	UNKNOWN
ATC	M01AX01
UNII	LW0TIW155Z
EPA CompTox	DTXSID4045472


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

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

Pharmacology

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

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


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).