nabumetone   

GtoPdb Ligand ID: 7245

Synonyms: BRL-14777 | Relafen®
nabumetone is an approved drug (FDA (1991))
Compound class: Synthetic organic
Comment: Nabumetone is a non-steroidal anti-inflammatory drug (NSAID). Nabumetone is a prodrug metabilosed to the active component, 6-methoxy-2-naphthylacetic acid (6MNA; CHEMBL1105)
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2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 26.3
Molecular weight 228.12
XLogP 3.06
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1ccc2c(c1)ccc(c2)CCC(=O)C
Isomeric SMILES COc1ccc2c(c1)ccc(c2)CCC(=O)C
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
InChI Key BLXXJMDCKKHMKV-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
Ligand families/groups Non-steroidal anti-inflammatory ligands
Approved drug? Yes (FDA (1991))
IUPAC Name
4-(6-methoxynaphthalen-2-yl)butan-2-one
International Nonproprietary Names
INN number INN
4855 nabumetone
Synonyms
BRL-14777 | Relafen®
Database Links
CAS Registry No. 42924-53-8
ChEMBL Ligand CHEMBL1070
DrugBank Ligand DB00461
DrugCentral Ligand 1863
GtoPdb PubChem SID 178103819
PubChem CID 4409
RCSB PDB Ligand NBO
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Wikipedia Nabumetone