GRADE & PURITY Moligand™, ≥98%

Synonyms

CHEBI:188870 | (E)-1-(2-(4-(1-(4-Iodophenyl)-2-phenyl-1-butenyl)phenoxy)ethyl)pyrrolidine | 1-[2-[4-[(E)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]pyrrolidine | 1-(2-(p-((E)-beta-Ethyl-alpha-(p-iodophenyl)styryl)phenoxy)ethyl)pyrrolidine | BDBM502

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Idoxifene (CB7432) is a novel tissue-specific selective estrogen receptor modulator (SERM).

Specifications

Synonyms

CHEBI:188870 | (E)-1-(2-(4-(1-(4-Iodophenyl)-2-phenyl-1-butenyl)phenoxy)ethyl)pyrrolidine | 1-[2-[4-[(E)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]pyrrolidine | 1-(2-(p-((E)-beta-Ethyl-alpha-(p-iodophenyl)styryl)phenoxy)ethyl)pyrrolidine | BDBM502

Specifications & Purity

Moligand™, ≥98%

Storage

Protected from light, Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Action Type

MODULATOR

Mechanism of action

Estrogen receptor modulator

Purity

≥98%

Product Properties

• ALogP: 8.3

Names and Identifiers

• Canonical Smiles: CCC(=C(C1=CC=C(C=C1)OCCN2CCCC2)C3=CC=C(C=C3)I)C4=CC=CC=C4
• IUPAC Name: 1-[2-[4-[(E)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]pyrrolidine
• InChIKey: JJKOTMDDZAJTGQ-DQSJHHFOSA-N
• INCHI: 1S/C28H30INO/c1-2-27(22-8-4-3-5-9-22)28(23-10-14-25(29)15-11-23)24-12-16-26(17-13-24)31-21-20-30-18-6-7-19-30/h3-5,8-17H,2,6-7,18-21H2,1H3/b28-27-
• Isomeric SMILES: CC/C(=C(/C1=CC=C(C=C1)OCCN2CCCC2)\C3=CC=C(C=C3)I)/C4=CC=CC=C4
• Molecular Weight: 523.45
• Reaxy-Rn: 54474970
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=54474970&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: Diphenylmethanes Phenylpropanes Phenoxy compounds Phenol ethers Iodobenzenes Alkyl aryl ethers N-alkylpyrrolidines Aryl iodides Trialkylamines Azacyclic compounds Organopnictogen compounds Organoiodides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Stilbene - Diphenylmethane - Phenylpropane - Phenoxy compound - Phenol ether - Alkyl aryl ether - Halobenzene - Iodobenzene - Aryl halide - Aryl iodide - Monocyclic benzene moiety - Benzenoid - N-alkylpyrrolidine - Pyrrolidine - Tertiary amine - Tertiary aliphatic amine - Organoheterocyclic compound - Azacycle - Ether - Organooxygen compound - Organonitrogen compound - Organoiodide - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• 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)

HL-60 (67320 Activities)

Explore this target

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

Ishikawa (877 Activities)

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

Associated Targets(non-human)

ESR1 Estrogen receptor (4 Activities)

Discover Target: ESR1

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: 523.400 g/mol
• XLogP3: 8.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• Exact Mass: 523.137 Da
• Monoisotopic Mass: 523.137 Da
• Topological Polar Surface Area: 12.500 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 547.000
• 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