SC-236   Click here for help

GtoPdb Ligand ID: 10242

Synonyms: compound 1f [PMID: 9135032] | SC236
Compound class: Synthetic organic
Comment: SC-236 is a selective COX-2 inhibitor [2]. It was an early structural lead that lead to the development of celecoxib.
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2D Structure
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Physico-chemical Properties
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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
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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)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
compound 1f [PMID: 9135032] | SC236
Database Links Click here for help
BindingDB Ligand 50057527
CAS Registry No. 170569-86-5 (source: PubChem)
ChEMBL Ligand CHEMBL282093
GtoPdb PubChem SID 381744924
PubChem CID 9865808
Search Google for chemical match using the InChIKey NSQNZEUFHPTJME-UHFFFAOYSA-N
Search Google for chemicals with the same backbone NSQNZEUFHPTJME
UniChem Compound Search for chemical match using the InChIKey NSQNZEUFHPTJME-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey NSQNZEUFHPTJME-UHFFFAOYSA-N

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SC 236 (links to external site)
Cat. No. 3919