SR2211   Click here for help

GtoPdb Ligand ID: 10144

Synonyms: SR-2211
PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: SR2211 is a selective inverse agonist of the retinoic acid-related orphan receptor γ (RORγ) [2]. It is a derivative of the RORα/γ inverse agonist SR1001.
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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 8
Topological polar surface area 39.6
Molecular weight 527.18
XLogP 5.8
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Fc1cc(ccc1c1ccc(cc1)CN1CCN(CC1)Cc1ccncc1)C(C(F)(F)F)(C(F)(F)F)O
Isomeric SMILES Fc1cc(ccc1c1ccc(cc1)CN1CCN(CC1)Cc1ccncc1)C(C(F)(F)F)(C(F)(F)F)O
InChI InChI=1S/C26H24F7N3O/c27-23-15-21(24(37,25(28,29)30)26(31,32)33)5-6-22(23)20-3-1-18(2-4-20)16-35-11-13-36(14-12-35)17-19-7-9-34-10-8-19/h1-10,15,37H,11-14,16-17H2
InChI Key KVHKWAZUPPBMLL-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1,1,1,3,3,3-hexafluoro-2-[3-fluoro-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
Synonyms Click here for help
SR-2211
Database Links Click here for help
BindingDB Ligand 50005410
CAS Registry No. 1359164-11-6 (source: PubChem)
ChEMBL Ligand CHEMBL2137199
GtoPdb PubChem SID 381118854
PubChem CID 51035449
RCSB PDB Ligand L7P
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Tocris
SR 2211
Cat. No. 4869