SR1555   Click here for help

GtoPdb Ligand ID: 10145

Synonyms: SR-1555
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: SR1555 is a selective inverse agonist of the retinoic acid-related orphan receptor γ (RORγ) [2].
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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 7
Topological polar surface area 43.78
Molecular weight 460.16
XLogP 4.97
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(=O)N1CCN(CC1)Cc1ccc(cc1)c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O
Isomeric SMILES CC(=O)N1CCN(CC1)Cc1ccc(cc1)c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O
InChI InChI=1S/C22H22F6N2O2/c1-15(31)30-12-10-29(11-13-30)14-16-2-4-17(5-3-16)18-6-8-19(9-7-18)20(32,21(23,24)25)22(26,27)28/h2-9,32H,10-14H2,1H3
InChI Key LTFVNEZXOPUABB-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethanone
Synonyms Click here for help
SR-1555
Database Links Click here for help
BindingDB Ligand 50044227
ChEMBL Ligand CHEMBL3218917
GtoPdb PubChem SID 381118855
PubChem CID 71470549
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