polmacoxib   Click here for help

GtoPdb Ligand ID: 8316

Synonyms: Acelex® (S. Korea) | CG-100649 | CG100649
Approved drug PDB Ligand Immunopharmacology Ligand
polmacoxib is an approved drug
Compound class: Synthetic organic
Comment: Polmacoxib is a first-in-class dual COX2/carbonic anhydrase I/II inhibitor, a potential non-steroidal anti-inflammatory drug (NSAID) with postulated attenuated cardiovascular risk compared to selective COX2 inhibiting NSAIDs [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 94.84
Molecular weight 361.08
XLogP 2.99
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Fc1cccc(c1)C1=C(OC(C1=O)(C)C)c1ccc(cc1)S(=O)(=O)N
Isomeric SMILES Fc1cccc(c1)C1=C(OC(C1=O)(C)C)c1ccc(cc1)S(=O)(=O)N
InChI InChI=1S/C18H16FNO4S/c1-18(2)17(21)15(12-4-3-5-13(19)10-12)16(24-18)11-6-8-14(9-7-11)25(20,22)23/h3-10H,1-2H3,(H2,20,22,23)
InChI Key IJWPAFMIFNSIGD-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Ligand families/groups Non-steroidal anti-inflammatory ligands
Approved drug? Yes
IUPAC Name Click here for help
4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide
International Nonproprietary Names Click here for help
INN number INN
9898 polmacoxib
Synonyms Click here for help
Acelex® (S. Korea) | CG-100649 | CG100649
Database Links Click here for help
CAS Registry No. 301692-76-2
ChEMBL Ligand CHEMBL166863
DrugCentral Ligand 5240
GtoPdb PubChem SID 252166528
PubChem CID 9841854
RCSB PDB Ligand 949
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Wikipedia Polmacoxib