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CYM5442 (hydrochloride)

CAT: 0804-HY-10968ASize: 1 EachDry Ice: NoHazardous: No
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Description
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 against S1P2, S1P3, S1P4, and S1P5. CYM5442 hydrochloride activates S1P1-dependent p42/p44-MAPK phosphorylation. CYM5442 exerts retinal neuroprotection. CYM5442 hydrochloride can easily penetrate the central nervous system (CNS) [1][2].
CAS Number
1783987-80-3
UNSPSC
12352005
Target
LPL Receptor
Type
Reference compound
Related Pathways
GPCR/G Protein
Applications
Neuroscience-Neuromodulation
Field of Research
Neurological Disease
Assay Protocol
https://www.medchemexpress.com/cym5442-hydrochloride.html
Solubility
10 mM in DMSO
Smiles
CCOC1=CC=C(C2=NC(C3=CC=CC4=C3CCC4NCCO)=NO2)C=C1OCC.[H]Cl
Molecular Formula
C23H28ClN3O4
Molecular Weight
445.94
References & Citations
[1]Gonzalez-Cabrera PJ, et al. Full pharmacological efficacy of a novel S1P1 agonist that does not require S1P-like headgroup interactions. Mol Pharmacol. 2008 Nov;74 (5) :1308-18.|[2]Blanco R, et al. The S1P1 receptor-selective agonist CYM-5442 protects retinal ganglion cells in endothelin-1 induced retinal ganglion cell loss. Exp Eye Res. 2017 Nov;164:37-45.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

CYM 5442 hydrochloride
CAS Number1783987-80-3
PubChem CID90488865
IUPAC Name2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol;hydrochloride
Molecular FormulaC23H28ClN3O4
Molecular Weight445.9
Topological Polar Surface Area89.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Heavy Atom Count31
Formal Charge0
Complexity525
SMILES
CCOC1=C(C=C(C=C1)C2=NC(=NO2)C3=C4CCC(C4=CC=C3)NCCO)OCC.Cl
InChI
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
InChIKey
KMZLVDAVGXYZDA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CYM 5442 hydrochloride
CAS: 1783987-80-3
CID: 90488865
Formula: C23H28ClN3O4
MW: 445.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight445.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Exact Mass445.1768341
Monoisotopic Mass445.1768341
Topological Polar Surface Area89.6 Ų
Heavy Atom Count31
Formal Charge0
Complexity525
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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