≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Protected from light,Store at -80°C Ships Dry ice packs + Cold packs Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
TR antagonist 1 is a high-affinity thyroid hormone receptor (TR) antagonist with IC 50 s of 36 and 22 nM for TRα and TRβ, respectively.
In Vitro
TR antagonist 1 displays high affinity for both thyroid hormone TRα and TRβ (IC 50 =36 and 22 nM, respectively). TR antagonist 1 acts as a full antagonist in the TRAFR cell assay and the IC 50 32 nM for both TRAFα1 and TRAFβ1. MCE has not independently confirmed the accuracy of these methods. They are for reference only.
In Vivo
TR antagonist 1 treatment lowers heart rate and shows a possible trend toward an increase of low-density lipoprotein cholesterol (LDL-C) in the cholesterol fed rat model . MCE has not independently confirmed the accuracy of these methods. They are for reference only.
Form:Solid
IC50& Target:IC50: 36 nM (Thyroid hormone α), 22 nM (Thyroid hormone α)
| Canonical Smiles | CC(C)C1=CC(=CC(=C1O)C=CC2=CC=NC=C2)OC3=C(C=C(C=C3Br)CCC(=O)O)Br |
|---|---|
| IUPAC Name | 3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-[(E)-2-pyridin-4-ylethenyl]phenoxy]phenyl]propanoic acid |
| InChIKey | JFQSWHAFVANRQE-HWKANZROSA-N |
| INCHI | 1S/C25H23Br2NO4/c1-15(2)20-14-19(13-18(24(20)31)5-3-16-7-9-28-10-8-16)32-25-21(26)11-17(12-22(25)27)4-6-23(29)30/h3,5,7-15,31H,4,6H2,1-2H3,(H,29,30)/b5-3+ |
| Isomeric SMILES | CC(C)C1=CC(=CC(=C1O)/C=C/C2=CC=NC=C2)OC3=C(C=C(C=C3Br)CCC(=O)O)Br |
| PubChem CID | 135528521 |
| Molecular Weight | 561.26 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Diphenylethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Bromodiphenyl ethers |
| Alternative Parents | Diarylethers Phenylpropanoic acids Cumenes Phenylpropanes Styrenes Phenol ethers Phenoxy compounds Phenols Bromobenzenes Pyridines and derivatives Aryl bromides Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Bromodiphenyl ether - Diaryl ether - 3-phenylpropanoic-acid - Cumene - Phenylpropane - Phenoxy compound - Styrene - Phenol ether - Bromobenzene - Phenol - Halobenzene - Aryl bromide - Aryl halide - Pyridine - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organoheterocyclic compound - Ether - Monocarboxylic acid or derivatives - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Organohalogen compound - Organobromide - Organonitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as bromodiphenyl ethers. These are compounds that contain two benzene groups linked to each other via an ether bond, and where at least one ring is substituted with a bromo group. |
| External Descriptors | Not available |
| Activity Type | Activity Value -log(M) | Mechanism of Action | Activity Reference | Publications (PubMed IDs) |
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| Activity Type | Activity Value -log(M) | Mechanism of Action | Activity Reference | Publications (PubMed IDs) |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Solubility | DMSO : ≥ 83.3 mg/mL (148.42 mM) |
|---|---|
| Molecular Weight | 561.300 g/mol |
| XLogP3 | 6.600 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 8 |
| Exact Mass | 560.997 Da |
| Monoisotopic Mass | 558.999 Da |
| Topological Polar Surface Area | 79.700 Ų |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Complexity | 613.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 1 |
| Covalently-Bonded Unit Count | 1 |
