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Chemical structure of CYM5442

GC19924

CYM5442

Also known as 2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol

CYM5442 is a potent, highly-selective and orally active sphingosine 1-phosphate (S1P1) receptor agonist with an EC50 of 1·35 nM

ChemicalCAS1094042-01-9MW409.48FormulaC23H27N3O4
CAS number
1094042-01-9
Molecular weight
409.48
Formula
C23H27N3O4
Solubility
DMSO ： 2·63 mg/mL (6·42 mM; Need ultrasonic)
InChIKey
NUIKTBLZSPQGCP-UHFFFAOYSA-N
Catalogue number
GC19924
Brand
GLPBIO
Computed properties PubChem CID 25110406 · XLogP 3.2 · TPSA 89.6 Ų · H-bond donors 2
XLogP
3.2
TPSA
89.6 Ų
H-bond donors
2
H-bond acceptors
7
Rotatable bonds
9
Heavy atoms
30

SMILES CCOC1=C(C=C(C=C1)C2=NC(=NO2)C3=C4CCC(C4=CC=C3)NCCO)OCC

Computed descriptors from PubChem (CID 25110406), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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