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.
| Pubchem Sid | 504772604 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504772604 |
| Sonrisas canónicas | 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 |
| Isómeros SMILES | CCOC1=C(C=C(C=C1)C2=NC(=NO2)C3=C4CCC(C4=CC=C3)NCCO)OCC.Cl |
| PubChem CID | 90488865 |
| Peso molecular | 445.94 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Clase | 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 |
| Descripción | 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 |
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Fecha | Articulo |
|---|---|---|---|
 K2306421 | Certificate of Analysis | Oct 13, 2023 | C288038 |
| K2306422 | Certificate of Analysis | Oct 13, 2023 | C288038 |
| K2306423 | Certificate of Analysis | Oct 13, 2023 | C288038 |
| K2306424 | Certificate of Analysis | Oct 13, 2023 | C288038 |
| K2306425 | Certificate of Analysis | Oct 13, 2023 | C288038 |
| Solubilidad | Solvent:water, Max Conc. mg/mL: 4.46, Max Conc. mM: 10; Solvent:DMSO, Max Conc. mg/mL: 44.59, Max Conc. mM: 100 |
|---|---|
| Peso molecular | 445.900 g/mol |
| XLogP3 | |
| 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 |
