(R)-6-[2-[Ethyl[4-[2-(ethylamino)ethyl]benzyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol - Moligand™, ≥98% , Estrogen receptor alpha degrader, CAS No.722533-56-4, Estrogen receptor alpha degrader

CAS: 722533-56-4 Cat. No.: E610092 Molecular Weight: 458.6 EC Number: 861-036-8 PubChem CID: 23642301

GRADE & PURITY Moligand™, ≥98%

Synonyms

Elacestrant | ER306323 | ER-306323 | ORSERDU | GTPL12339 | F3308-1732 | AKOS032946378 | GLXC-26208 | WHO 10247 | (2R)-2-(2-(Ethyl-((4-(2-(ethylamino)ethyl)phenyl)methyl)amino)-4-methoxy-phenyl)tetralin-6-ol

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Elacestrant (RAD1901) is a selective estrogen receptor degrader (SERD) with IC50s of 48 and 870 nM for ERα and ERβ, respectively. Elacestrant also can inhibit growth of ER+ breast cancer cell lines in vitro and in vivo .

Specifications

Synonyms

Elacestrant | ER306323 | ER-306323 | ORSERDU | GTPL12339 | F3308-1732 | AKOS032946378 | GLXC-26208 | WHO 10247 | (2R)-2-(2-(Ethyl-((4-(2-(ethylamino)ethyl)phenyl)methyl)amino)-4-methoxy-phenyl)tetralin-6-ol

Specifications & Purity

Moligand™, ≥98%

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.

Grade

Moligand™

Action Type

DEGRADER

Mechanism of action

Estrogen receptor alpha degrader

Purity

≥98%

Product Properties

• ALogP: 6.3

Names and Identifiers

• Canonical Smiles: CCNCCC1=CC=C(C=C1)CN(CC)C2=C(C=CC(=C2)OC)C3CCC4=C(C3)C=CC(=C4)O
• IUPAC Name: (6R)-6-[2-[ethyl-[[4-[2-(ethylamino)ethyl]phenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
• InChIKey: SIFNOOUKXBRGGB-AREMUKBSSA-N
• INCHI: 1S/C30H38N2O2/c1-4-31-17-16-22-6-8-23(9-7-22)21-32(5-2)30-20-28(34-3)14-15-29(30)26-11-10-25-19-27(33)13-12-24(25)18-26/h6-9,12-15,19-20,26,31,33H,4-5,10-11,16-18,21H2,1-3H3/t26-/m1/s1
• Isomeric SMILES: CCNCCC1=CC=C(C=C1)CN(CC)C2=C(C=CC(=C2)OC)[C@@H]3CCC4=C(C3)C=CC(=C4)O
• Alternate CAS: 722533-56-4
• PubChem CID: 23642301
• MeSH Entry Terms: (6R)-6-(2-(ethyl((4-(2-(ethylamino)ethyl)phenyl)methyl)amino)-4-methoxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol;elacestrant
• Molecular Weight: 458.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Phenylnaphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Phenylnaphthalenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylnaphthalenes
• Alternative Parents: Phenylbenzamines Tetralins Phenethylamines Methoxyanilines Aminophenyl ethers Phenoxy compounds Methoxybenzenes Dialkylarylamines Benzylamines Anisoles Aralkylamines Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Dialkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Phenylnaphthalene - Phenylbenzamine - Tetralin - Phenethylamine - Aminophenyl ether - Methoxyaniline - Phenol ether - Phenylmethylamine - Phenoxy compound - Benzylamine - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Methoxybenzene - Anisole - Aniline or substituted anilines - Aralkylamine - Alkyl aryl ether - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Tertiary amine - Secondary amine - Secondary aliphatic amine - Ether - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylnaphthalenes. These are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl 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)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

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

MCF7 (126967 Activities)

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

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)

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Marburgvirus (118 Activities)

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

Zaire ebolavirus (77 Activities)

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: light & Moisture sensitive
• Molecular Weight: 458.600 g/mol
• XLogP3: 6.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 10
• Exact Mass: 458.293 Da
• Monoisotopic Mass: 458.293 Da
• Topological Polar Surface Area: 44.700 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 578.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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