SC-236   

GtoPdb Ligand ID: 10242

Synonyms: compound 1f [PMID: 9135032] | SC236
Compound class: Synthetic organic
Comment: SC-236 is a selective COX-2 inhibitor [1]. It was an early structural lead that lead to the development of celecoxib.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 85.84
Molecular weight 401.02
XLogP 4.08
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Clc1ccc(cc1)c1cc(nn1c1ccc(cc1)S(=O)(=O)N)C(F)(F)F
Isomeric SMILES Clc1ccc(cc1)c1cc(nn1c1ccc(cc1)S(=O)(=O)N)C(F)(F)F
InChI InChI=1S/C16H11ClF3N3O2S/c17-11-3-1-10(2-4-11)14-9-15(16(18,19)20)22-23(14)12-5-7-13(8-6-12)26(21,24)25/h1-9H,(H2,21,24,25)
InChI Key NSQNZEUFHPTJME-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
4-[5-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
Synonyms
compound 1f [PMID: 9135032] | SC236
Database Links
BindingDB Ligand 50057527
CAS Registry No. 170569-86-5 (source: PubChem)
ChEMBL Ligand CHEMBL282093
GtoPdb PubChem SID 381744924
PubChem CID 9865808
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Tocris
SC 236
Cat. No. 3919