tolmetin   Click here for help

GtoPdb Ligand ID: 7311

Synonyms: MCN-2559 | McN-2559-21-98 | Tolectin®
Approved drug PDB Ligand Immunopharmacology Ligand
tolmetin is an approved drug (FDA (1976))
Compound class: Synthetic organic
Comment: Tolmetin is a nonsteroidal anti-inflammatory drug (NSAID) with analgesic and antipyretic activity.
Marketed formulations may contain tolmetin sodium (PubChem CID 23665411).
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 59.3
Molecular weight 257.11
XLogP 2.56
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES OC(=O)Cc1ccc(n1C)C(=O)c1ccc(cc1)C
Isomeric SMILES OC(=O)Cc1ccc(n1C)C(=O)c1ccc(cc1)C
InChI InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)
Classification Click here for help
Compound class Synthetic organic
Ligand families/groups Non-steroidal anti-inflammatory ligands
Approved drug? Yes (FDA (1976))
IUPAC Name Click here for help
2-[1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetic acid
International Nonproprietary Names Click here for help
INN number INN
2861 tolmetin
Synonyms Click here for help
MCN-2559 | McN-2559-21-98 | Tolectin®
Database Links Click here for help
CAS Registry No. 26171-23-3
ChEMBL Ligand CHEMBL1020
DrugBank Ligand DB00500
DrugCentral Ligand 2699
GtoPdb PubChem SID 178103884
PubChem CID 5509
Search Google for chemical match using the InChIKey UPSPUYADGBWSHF-UHFFFAOYSA-N
Search Google for chemicals with the same backbone UPSPUYADGBWSHF
Search PubMed clinical trials tolmetin
Search PubMed titles tolmetin
Search PubMed titles/abstracts tolmetin
UniChem Compound Search for chemical match using the InChIKey UPSPUYADGBWSHF-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey UPSPUYADGBWSHF-UHFFFAOYSA-N
Wikipedia Tolmetin