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Chemical structure of TR antagonist 1

GC31402

TR antagonist 1

Also known as 3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-[(E)-2-pyridin-4-ylethenyl]phenoxy]phenyl]propanoic acid

TR antagonist 1 is a high-affinity thyroid hormone receptor (TR) antagonist with IC50s of 36 and 22 nM for TRα and TRβ, respectively

ChemicalCAS500794-88-7MW561.26FormulaC25H23Br2NO4
CAS number
500794-88-7
Molecular weight
561.26
Formula
C25H23Br2NO4
Solubility
DMSO ： ≥ 83·3 mg/mL (148·42 mM)
InChIKey
JFQSWHAFVANRQE-HWKANZROSA-N
Catalogue number
GC31402
Brand
GLPBIO
Computed properties PubChem CID 135528521 · XLogP 6.6 · TPSA 79.7 Ų · H-bond donors 2
XLogP
6.6
TPSA
79.7 Ų
H-bond donors
2
H-bond acceptors
5
Rotatable bonds
8
Heavy atoms
32

SMILES CC(C)C1=CC(=CC(=C1O)/C=C/C2=CC=NC=C2)OC3=C(C=C(C=C3Br)CCC(=O)O)Br

Computed descriptors from PubChem (CID 135528521), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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Documents
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