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].
2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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Physico-chemical Properties
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Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the CDK toolkit. All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

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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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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

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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
Bioactivity Comments
We have not tagged a primary molecular target for this compound as we have been unable to identify peer reviewed data confirming its MMOA.