Ro 46-2005 - ≥98% , CAS No.150725-87-4

CAS: 150725-87-4 Cat. No.: R412180 Formula: C₂₃H₂₇N₃O₆S Molecular Weight: 473.54 PubChem CID: 122044

GRADE & PURITY ≥98%

Synonyms

4-(tert-butyl)-N-(6-(2-hydroxyethoxy)-5-(3-methoxyphenoxy)pyrimidin-4-yl)benzenesulfonamide | HY-19529 | 4-tert-Butyl-N-[6-(2-hydroxy-ethoxy)-5-(3-methoxy-phenoxy)-pyrimidin-4-yl]-benzenesulfonamide | 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(3-methoxyphenox

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

Ro 46-2005 is a novel synthetic non-peptide endothelin receptor antagonist. Ro 46-2005 inhibits the specific binding of 125I-ET-1 to human vascular smooth muscle cells (ETA receptor) with IC50 of 220 nM.

Specifications

Synonyms

4-(tert-butyl)-N-(6-(2-hydroxyethoxy)-5-(3-methoxyphenoxy)pyrimidin-4-yl)benzenesulfonamide | HY-19529 | 4-tert-Butyl-N-[6-(2-hydroxy-ethoxy)-5-(3-methoxy-phenoxy)-pyrimidin-4-yl]-benzenesulfonamide | 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(3-methoxyphenox

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Ro 46-2005 is a novel synthetic non-peptide endothelin receptor antagonist. Ro 46-2005 inhibits the specific binding of 125I-ET-1 to human vascular smooth muscle cells (ETA receptor) with IC50 of 220 nM.

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.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 528766962
• Canonical Smiles: CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC=N2)OCCO)OC3=CC=CC(=C3)OC
• IUPAC Name: 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(3-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide
• InChIKey: ZNXOKLWCOWOECF-UHFFFAOYSA-N
• INCHI: 1S/C23H27N3O6S/c1-23(2,3)16-8-10-19(11-9-16)33(28,29)26-21-20(22(25-15-24-21)31-13-12-27)32-18-7-5-6-17(14-18)30-4/h5-11,14-15,27H,12-13H2,1-4H3,(H,24,25,26)
• Isomeric SMILES: CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC=N2)OCCO)OC3=CC=CC(=C3)OC
• PubChem CID: 122044
• Molecular Weight: 473.54

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylethers
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Phenylpropanes Anisoles Methoxybenzenes Phenoxy compounds Alkyl aryl ethers Imidolactams Pyrimidines and pyrimidine derivatives Organosulfonamides Aminosulfonyl compounds Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Primary alcohols Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diaryl ether - Benzenesulfonamide - Phenylpropane - Benzenesulfonyl group - Phenol ether - Methoxybenzene - Phenoxy compound - Anisole - Alkyl aryl ether - Pyrimidine - Imidolactam - Benzenoid - Organosulfonic acid amide - Monocyclic benzene moiety - Aminosulfonyl compound - Sulfonyl - Organic sulfonic acid or derivatives - Heteroaromatic compound - Organosulfonic acid or derivatives - Azacycle - Organoheterocyclic compound - Organosulfur compound - Organonitrogen compound - Alcohol - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Primary alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl 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

Associated Targets(Human)

EDNRB Tclin Endothelin receptor ET-B (1928 Activities)

Discover Target: EDNRB

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

EDNRA Tclin Endothelin receptor ET-A (5008 Activities)

Discover Target: EDNRA

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

Associated Targets(non-human)

Oryctolagus cuniculus (11301 Activities)

Explore this target

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

Rattus norvegicus (775804 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

• Molecular Weight: 473.500 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 10
• Exact Mass: 473.162 Da
• Monoisotopic Mass: 473.162 Da
• Topological Polar Surface Area: 128.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 687.000
• 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