CYM 5442 hydrochloride - ≥98%(HPLC) , CAS No.1783987-80-3

CAS: 1783987-80-3 Cat. No.: C288038 Molecular Weight: 445.94 PubChem CID: 90488865

GRADE & PURITY ≥98%(HPLC)

Synonyms

2-(4-(5-(3,4-Diethoxyphenyl)-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl amino) ethanol hydrochloride

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Selective S1P1 receptor agonist；

Application：

CYM5442 hydrochloride is a potent, highly selective and orally active sphingosine-1-phosphate (S1P1) receptor agonist with an EC50 of 1.35 nM. CYM5442 hydrochloride is inactive on S1P2, S1P3, S1P4, and S1P5. CYM5442 hydrochloride activates S1P1-dependent p42/p44-MAPK phosphorylation. CYM5442 hydrochloride has a retinal neuroprotective effect and can easily cross the central nervous system.

Specifications

Synonyms

2-(4-(5-(3, 4-Diethoxyphenyl)-1, 2, 4-oxadiazol-3-yl)-2, 3-dihydro-1H-inden-1-yl amino) ethanol hydrochloride

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Potent and selective S1P1agonistin vitro(EC50= 1.35 nM). Activates S1P1-mediated p42/p44 MAPK phosphorylation in CHO-K1 cells transfected with S1P1. Induces acute lymphopenia in mice. Brain penetrant.

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

AGONIST

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504772604
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772604
• Canonical Smiles: CCOC1=C(C=C(C=C1)C2=NC(=NO2)C3=C4CCC(C4=CC=C3)NCCO)OCC.Cl
• IUPAC Name: 2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol;hydrochloride
• InChIKey: KMZLVDAVGXYZDA-UHFFFAOYSA-N
• INCHI: 1S/C23H27N3O4.ClH/c1-3-28-20-11-8-15(14-21(20)29-4-2)23-25-22(26-30-23)18-7-5-6-17-16(18)9-10-19(17)24-12-13-27;/h5-8,11,14,19,24,27H,3-4,9-10,12-13H2,1-2H3;1H
• Isomeric SMILES: CCOC1=C(C=C(C=C1)C2=NC(=NO2)C3=C4CCC(C4=CC=C3)NCCO)OCC.Cl
• PubChem CID: 90488865
• Molecular Weight: 445.94

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Oxadiazoles
        • Level5 1,2,4-oxadiazoles
          • Level6 Phenyloxadiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Oxadiazoles
• Intermediate Tree Nodes: 1,2,4-oxadiazoles
• Direct Parent: Phenyloxadiazoles
• Alternative Parents: Indanes Phenoxy compounds Phenol ethers Aralkylamines Alkyl aryl ethers Heteroaromatic compounds 1,2-aminoalcohols Oxacyclic compounds Dialkylamines Azacyclic compounds Primary alcohols Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenyl-1,2,4-oxadiazole - Indane - Phenoxy compound - Phenol ether - Alkyl aryl ether - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - 1,2-aminoalcohol - Alkanolamine - Secondary aliphatic amine - Ether - Oxacycle - Azacycle - Secondary amine - Organic oxygen compound - Organic nitrogen compound - Alcohol - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Amine - Primary alcohol - Hydrochloride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyloxadiazoles. These are polycyclic aromatic compounds containing a benzene ring linked to a 1,2,4-oxadiazole ring through a CC or CN bond.
• 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: 4.46, Max Conc. mM: 10; Solvent:DMSO, Max Conc. mg/mL: 44.59, Max Conc. mM: 100
• Molecular Weight: 445.900 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 9
• Exact Mass: 445.177 Da
• Monoisotopic Mass: 445.177 Da
• Topological Polar Surface Area: 89.600 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 525.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

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