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Chemical structure of XY101

GC37944

XY101

Also known as 2-(4-ethylsulfonylphenyl)-N-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]acetamide

XY101 is a potent, selective, metabolically stable and orally available RORγ inverse agonist with an IC50 of 30 nM and a Kd of 380 nM

ChemicalCAS2349368-16-5MW563.48FormulaC25H20F7NO4S
CAS number
2349368-16-5
Molecular weight
563.48
Formula
C25H20F7NO4S
Solubility
DMSO： 250 mg/mL (443·67 mM)
InChIKey
AUIAOCHKUNGZHV-UHFFFAOYSA-N
Catalogue number
GC37944
Brand
GLPBIO
Computed properties PubChem CID 138105957 · XLogP 5.2 · TPSA 91.9 Ų · H-bond donors 2
XLogP
5.2
TPSA
91.9 Ų
H-bond donors
2
H-bond acceptors
11
Rotatable bonds
7
Heavy atoms
38

SMILES CCS(=O)(=O)C1=CC=C(C=C1)CC(=O)NC2=CC=C(C=C2)C3=C(C=C(C=C3)C(C(F)(F)F)(C(F)(F)F)O)F

Computed descriptors from PubChem (CID 138105957), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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