Eprotirome (KB2115) - ≥98% , Thyroid hormone receptor beta-1 agonist, CAS No.355129-15-6, Thyroid hormone receptor beta-1 agonist

CAS: 355129-15-6 Cat. No.: E412333 Molecular Weight: 487.14

GRADE & PURITY ≥98%

Synonyms

DTXSID10319332 | 3-((3,5-DIBROMO-4-(4-HYDROXY-3-(PROPAN-2-YL)PHENOXY)PHENYL)AMINO)-3-OXOPROPANOIC ACID | SCHEMBL759034 | D82452 | BDBM50385105 | 3-((3,5-Dibromo-4-(4-hydroxy-3-(1-methylethyl)phenoxy)phenyl)amino)-3-oxopropanoic acid | EPROTIROME [MI] | 3-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

Eprotirome (KB2115) Eprotirome (KB2115) is a liver-selective agonist of thyroid hormone receptor (TR) . Eprotirome is investigated for the potential treatment of dyslipidemias and obesity.

Targets

THR

Specifications

Synonyms

DTXSID10319332 | 3-((3, 5-DIBROMO-4-(4-HYDROXY-3-(PROPAN-2-YL)PHENOXY)PHENYL)AMINO)-3-OXOPROPANOIC ACID | SCHEMBL759034 | D82452 | BDBM50385105 | 3-((3, 5-Dibromo-4-(4-hydroxy-3-(1-methylethyl)phenoxy)phenyl)amino)-3-oxopropanoic acid | EPROTIROME [MI] | 3-

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Eprotirome (KB2115) is a liver-selective agonist of thyroid hormone receptor (TR). Eprotirome is investigated for the potential treatment of dyslipidemias and obesity.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

AGONIST

Mechanism of action

Thyroid hormone receptor beta-1 agonist

Purity

≥98%

Product Properties

• ALogP: 5

Names and Identifiers

• Pubchem Sid: 504765381
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765381
• Canonical Smiles: CC(C)C1=C(C=CC(=C1)OC2=C(C=C(C=C2Br)NC(=O)CC(=O)O)Br)O
• IUPAC Name: 3-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-3-oxopropanoic acid
• InChIKey: VPCSYAVXDAUHLT-UHFFFAOYSA-N
• INCHI: 1S/C18H17Br2NO5/c1-9(2)12-7-11(3-4-15(12)22)26-18-13(19)5-10(6-14(18)20)21-16(23)8-17(24)25/h3-7,9,22H,8H2,1-2H3,(H,21,23)(H,24,25)
• Isomeric SMILES: CC(C)C1=C(C=CC(=C1)OC2=C(C=C(C=C2Br)NC(=O)CC(=O)O)Br)O
• Molecular Weight: 487.14
• Reaxy-Rn: 11751909
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11751909&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Bromodiphenyl ethers
• Alternative Parents: Diarylethers Phenylpropanes Anilides Cumenes Phenoxy compounds Phenol ethers N-arylamides 1-hydroxy-2-unsubstituted benzenoids Bromobenzenes 1,3-dicarbonyl compounds Aryl bromides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Organic oxides Organobromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Bromodiphenyl ether - Diaryl ether - Cumene - Phenylpropane - Anilide - Phenoxy compound - Phenol ether - N-arylamide - Halobenzene - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Bromobenzene - Aryl bromide - 1,3-dicarbonyl compound - Aryl halide - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organobromide - Organic oxygen compound - Organohalogen compound - Organic oxide - Aromatic homomonocyclic 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

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

THRA Tclin Thyroid hormone receptor alpha (1 Activities)

Discover Target: THRA

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

THRB Tclin Thyroid hormone receptor beta (1 Activities)

Discover Target: THRB

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

THRA Tclin Thyroid hormone receptor alpha (894 Activities)

Discover Target: THRA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

Discover Target: THRB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Homo sapiens (32628 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 97 mg/mL (199.12 mM); Ethanol: 97 mg/mL (199.12 mM); Water: Insoluble
• Molecular Weight: 487.100 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 486.945 Da
• Monoisotopic Mass: 484.947 Da
• Topological Polar Surface Area: 95.900 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 492.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1