SC-58125   Click here for help

GtoPdb Ligand ID: 11391

Synonyms: SC 58125 | SC58125
Compound class: Synthetic organic
Comment: SC-58125 is a selective cyclooxygenase-2 (COX-2) inhibitor [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 59.82
Molecular weight 384.06
XLogP 4.68
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Fc1ccc(cc1)c1cc(nn1c1ccc(cc1)S(=O)(=O)C)C(F)(F)F
Isomeric SMILES Fc1ccc(cc1)c1cc(nn1c1ccc(cc1)S(=O)(=O)C)C(F)(F)F
InChI InChI=1S/C17H12F4N2O2S/c1-26(24,25)14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3
InChI Key JHBIMJKLBUMNAU-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole
Synonyms Click here for help
SC 58125 | SC58125
Database Links Click here for help
BindingDB Ligand 50029616
CAS Registry No. 162054-19-5 (source: PubChem)
ChEMBL Ligand CHEMBL274990
GtoPdb PubChem SID 440816760
PubChem CID 115239
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