LY88074 - ≥98% , CAS No.177744-96-6

CAS: 177744-96-6 Cat. No.: L412524 Molecular Weight: 362.4

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

LY88074, a Raloxifene analog lacking the basic side chain, is a selective modulator of estrogen receptor. LY88074 reduces fracture risk at least in part by improving the mechanical properties of bone in a cell- and estrogen receptor-independent manner.

Specifications

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

LY88074, a Raloxifene analog lacking the basic side chain, is a selective modulator of estrogen receptor. LY88074 reduces fracture risk at least in part by improving the mechanical properties of bone in a cell- and estrogen receptor-independent manner.

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

MODULATOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C2=C(C3=C(S2)C=C(C=C3)O)C(=O)C4=CC=C(C=C4)O)O
• IUPAC Name: [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-(4-hydroxyphenyl)methanone
• InChIKey: CTMKIRXPVZYQJP-UHFFFAOYSA-N
• INCHI: 1S/C21H14O4S/c22-14-5-1-12(2-6-14)20(25)19-17-10-9-16(24)11-18(17)26-21(19)13-3-7-15(23)8-4-13/h1-11,22-24H
• Isomeric SMILES: C1=CC(=CC=C1C2=C(C3=C(S2)C=C(C=C3)O)C(=O)C4=CC=C(C=C4)O)O
• Molecular Weight: 362.4
• Reaxy-Rn: 13258365
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13258365&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Aryl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Aryl-phenylketones
• Alternative Parents: 3-aroylthiophenes 1-benzothiophenes Thiophene carboxylic acids and derivatives Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Heteroaromatic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aryl-phenylketone - 3-aroylthiophene - Benzothiophene - 1-benzothiophene - Benzoyl - Thiophene carboxylic acid or derivatives - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Thiophene - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 362.400 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 362.061 Da
• Monoisotopic Mass: 362.061 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 496.000
• 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