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Chemical structure of PROTAC ERRα ligand 2

GC38383

PROTAC ERRα ligand 2

Also known as (E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid

PROTAC ERRα ligand 2 is an estrogen-related receptor α (ERRα) inverse agonist with an IC50 of 5·67 nM· PROTAC ERRα ligand 2 (IC50=5·67 nM) displays a ~11-fold improved potency than XCT790 (IC50=61·3 nM)

ChemicalCAS2306388-57-6MW445.31FormulaC20H13F6NO4
CAS number
2306388-57-6
Molecular weight
445.31
Formula
C20H13F6NO4
Solubility
DMSO： 62·5 mg/mL (140·35 mM)
InChIKey
JRWKJGIKIBTXMV-AWNIVKPZSA-N
Catalogue number
GC38383
Brand
GLPBIO
Computed properties PubChem CID 139291005 · XLogP 5 · TPSA 79.6 Ų · H-bond donors 1
XLogP
5
TPSA
79.6 Ų
H-bond donors
1
H-bond acceptors
11
Rotatable bonds
6
Heavy atoms
31

SMILES COC1=C(C=CC(=C1)/C=C(\C#N)/C(=O)O)OCC2=C(C=C(C=C2)C(F)(F)F)C(F)(F)F

Computed descriptors from PubChem (CID 139291005), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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