C 021 dihydrochloride - ≥99%(HPLC) , CAS No.1784252-84-1

CAS: 1784252-84-1 Cat. No.: C288233 Molecular Weight: 540.57 PubChem CID: 56972238

GRADE & PURITY ≥99%(HPLC)

Synonyms

2-[1,4'-Bipiperidin]-1'-yl-N-cycloheptyl-6,7-dimethoxy-4-quinazolinamine dihydrochloride

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Product description：

C-021 dihydrochloride is a potent CC chemokine receptor-4 (CCR4) antagonist. C-021 dihydrochloride potently inhibits functional chemotaxis in human and mouse with IC50s of 140 nM and 39 nM, respectively. C-021 dihydrochloride effectively prevents human CCL22-derived [35S]GTPγS from binding to the receptor with an IC50 of 18 nM.

Specifications

Synonyms

2-[1, 4'-Bipiperidin]-1'-yl-N-cycloheptyl-6, 7-dimethoxy-4-quinazolinamine dihydrochloride

Specifications & Purity

≥99%(HPLC)

Biochemical and Physiological Mechanisms

Potent CCR4 chemokine receptor antagonist (IC50values are 0.14 and 0.039μM for inhibition of chemotaxis in human and mouse respectively).

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

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

Action Type

ANTAGONIST

Purity

≥99%(HPLC)

Names and Identifiers

• Pubchem Sid: 488201805
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488201805
• Canonical Smiles: COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCC(CC3)N4CCCCC4)NC5CCCCCC5)OC.Cl.Cl
• IUPAC Name: N-cycloheptyl-6,7-dimethoxy-2-(4-piperidin-1-ylpiperidin-1-yl)quinazolin-4-amine;dihydrochloride
• InChIKey: GKJKNYQUFAPLOQ-UHFFFAOYSA-N
• INCHI: 1S/C27H41N5O2.2ClH/c1-33-24-18-22-23(19-25(24)34-2)29-27(30-26(22)28-20-10-6-3-4-7-11-20)32-16-12-21(13-17-32)31-14-8-5-9-15-31;;/h18-21H,3-17H2,1-2H3,(H,28,29,30);2*1H
• Isomeric SMILES: COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCC(CC3)N4CCCCC4)NC5CCCCCC5)OC.Cl.Cl
• PubChem CID: 56972238
• Molecular Weight: 540.57

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines
        • Level5 Quinazolines
          • Level6 Quinazolinamines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Quinazolines
• Direct Parent: Quinazolinamines
• Alternative Parents: Dialkylarylamines Anisoles Aminopyrimidines and derivatives Aminopiperidines Alkyl aryl ethers Imidolactams Heteroaromatic compounds Trialkylamines Azacyclic compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Anisole - Phenol ether - Dialkylarylamine - Alkyl aryl ether - 4-aminopiperidine - Aminopyrimidine - Imidolactam - Benzenoid - Pyrimidine - Piperidine - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Azacycle - Ether - Organonitrogen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Hydrochloride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine 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

Chemical and Physical Properties

• Solubility: Solvent:water, Max Conc. mg/mL: 26.96, Max Conc. mM: 50; Solvent:DMSO, Max Conc. mg/mL: 53.93, Max Conc. mM: 100
• Sensitivity: Moisture sensitive
• Molecular Weight: 540.600 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 539.279 Da
• Monoisotopic Mass: 539.279 Da
• Topological Polar Surface Area: 62.800 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 602.000
• 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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