ZK 756326 - Moligand™, ≥99% , Agonist of CCR8, CAS No.874911-96-3, Agonist of CCR8

CAS: 874911-96-3 Cat. No.: Z274772 Molecular Weight: 356.46 PubChem CID: 56972201

GRADE & PURITY Moligand™, ≥99%

Synonyms

2-[2-[4-[(3-Phenoxyphenyl)methyl]-1-piperazinyl]ethoxy]ethanol

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Store at Room Temperature. Store under desiccating conditions. The product can be stored for up to 12 months.

Specifications

Synonyms

2-[2-[4-[(3-Phenoxyphenyl)methyl]-1-piperazinyl]ethoxy]ethanol

Specifications & Purity

Moligand™, ≥99%

Biochemical and Physiological Mechanisms

Non-peptide CCR8 chemokine receptor agonist (EC 50 = 245 nM). Demonstrates no agonist activity against CCR3, CXCR3, CXCR4 and CCR5. Desensitizes the receptor against CCL1 stimulation.

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

AGONIST

Mechanism of action

Agonist of CCR8

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C1CN(CCN1CCOCCO)CC2=CC(=CC=C2)OC3=CC=CC=C3.Cl.Cl
• IUPAC Name: 2-[2-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]ethoxy]ethanol;dihydrochloride
• InChIKey: MPACCEKWFGWZHS-UHFFFAOYSA-N
• INCHI: 1S/C21H28N2O3.2ClH/c24-14-16-25-15-13-22-9-11-23(12-10-22)18-19-5-4-8-21(17-19)26-20-6-2-1-3-7-20;;/h1-8,17,24H,9-16,18H2;2*1H
• Isomeric SMILES: C1CN(CCN1CCOCCO)CC2=CC(=CC=C2)OC3=CC=CC=C3.Cl.Cl
• PubChem CID: 56972201
• Molecular Weight: 356.46

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Phenylmethylamines Phenoxy compounds Phenol ethers Benzylamines N-alkylpiperazines Aralkylamines Trialkylamines Dialkyl ethers Azacyclic compounds Primary alcohols Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Benzylamine - Phenoxy compound - Phenylmethylamine - Phenol ether - Aralkylamine - N-alkylpiperazine - 1,4-diazinane - Piperazine - Tertiary aliphatic amine - Tertiary amine - Dialkyl ether - Azacycle - Organoheterocyclic compound - Ether - Alcohol - Organooxygen compound - Organonitrogen compound - Primary alcohol - Hydrochloride - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether 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)

CCR8 Tchem C-C chemokine receptor type 8 (1 Activities)

Discover Target: CCR8

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Chemical and Physical Properties

• Solubility: Soluble in water to 100 mM
• Molecular Weight: 429.400 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 428.163 Da
• Monoisotopic Mass: 428.163 Da
• Topological Polar Surface Area: 45.200 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 368.000
• 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: 3

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