Ralaniten triacetate - Moligand™, ≥98% , CAS No.1637573-04-6

CAS: 1637573-04-6 Cat. No.: R648702 Molecular Weight: 521.00

GRADE & PURITY Moligand™, ≥98%

Synonyms

L10K286T2H | SCHEMBL16232971 | HGHVYYKTOXUQNT-CLJLJLNGSA-N | 1637573-04-6 | Ralaniten acetate [USAN] | 1,2-Propanediol, 3-(4-(1-(4-((2S)-2-(acetyloxy)-3-chloropropoxy)phenyl)-1-methylethyl)phenoxy)-, 1,2-diacetate, (2S)- | AKOS040755223 | epi-506

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Ralaniten triacetate (EPI-506), the pro-agent of Ralaniten, is a first-in-class, orally active androgen receptor (AR) N-terminal domain (NTD) inhibitor. Ralaniten triacetate shows activity against both full length and resistance-related AR species, including AR-v7.

Specifications

Synonyms

L10K286T2H | SCHEMBL16232971 | HGHVYYKTOXUQNT-CLJLJLNGSA-N | 1637573-04-6 | Ralaniten acetate [USAN] | 1, 2-Propanediol, 3-(4-(1-(4-((2S)-2-(acetyloxy)-3-chloropropoxy)phenyl)-1-methylethyl)phenoxy)-, 1, 2-diacetate, (2S)- | AKOS040755223 | epi-506

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Ralaniten triacetate (EPI-506), the pro-agent of Ralaniten, is a first-in-class, orally active androgen receptor (AR) N-terminal domain (NTD) inhibitor. Ralaniten triacetate shows activity against both full length and resistance-related AR species, includ

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™

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(=O)OCC(COC1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)OCC(CCl)OC(=O)C)OC(=O)C
• IUPAC Name: [(2S)-2-acetyloxy-3-[4-[2-[4-[(2S)-2-acetyloxy-3-chloropropoxy]phenyl]propan-2-yl]phenoxy]propyl] acetate
• InChIKey: HGHVYYKTOXUQNT-CLJLJLNGSA-N
• INCHI: 1S/C27H33ClO8/c1-18(29)32-16-26(36-20(3)31)17-34-24-12-8-22(9-13-24)27(4,5)21-6-10-23(11-7-21)33-15-25(14-28)35-19(2)30/h6-13,25-26H,14-17H2,1-5H3/t25-,26-/m1/s1
• Isomeric SMILES: CC(=O)OC[C@H](COC1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)OC[C@@H](CCl)OC(=O)C)OC(=O)C
• Alternate CAS: 1637573-04-6
• MeSH Entry Terms: EPI-506
• Molecular Weight: 521.00

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Tricarboxylic acids and derivatives Phenylpropanes Phenoxy compounds Phenol ethers Alkyl aryl ethers Carboxylic acid esters Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - Tricarboxylic acid or derivatives - Phenylpropane - Phenoxy compound - Phenol ether - Alkyl aryl ether - Carboxylic acid ester - Ether - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl chloride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 100 mg/mL (191.94 mM; Need ultrasonic)
• Molecular Weight: 521.000 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 16
• Exact Mass: 520.186 Da
• Monoisotopic Mass: 520.186 Da
• Topological Polar Surface Area: 97.400 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 696.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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