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Chemical structure of ASP-4058 hydrochloride

GC62851

ASP-4058 hydrochloride

Also known as 3-(3H-benzimidazol-5-yl)-5-[3-(trifluoromethyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-1,2,4-oxadiazole;hydrochloride

ASP-4058 hydrochloride is a next-generation, selective and orally active agonist for Sphingosine 1-Phosphate receptors 1 and 5 (S1P1 and S1P5), ameliorates rodent experimental autoimmune encephalomyelitis with a favorable safety profile

ChemicalCAS952510-14-4MW478.78FormulaC19H13ClF6N4O2
CAS number
952510-14-4
Molecular weight
478.78
Formula
C19H13ClF6N4O2
Solubility
DMSO ： 200 mg/mL (417·73 mM; Need ultrasonic)
InChIKey
KRUYZACYZSOZCV-FVGYRXGTSA-N
Catalogue number
GC62851
Brand
GLPBIO
Computed properties PubChem CID 16755142 · TPSA 76.8 Ų · H-bond donors 2 · H-bond acceptors 11
TPSA
76.8 Ų
H-bond donors
2
H-bond acceptors
11
Rotatable bonds
4
Heavy atoms
32

SMILES C[C@@H](C(F)(F)F)OC1=C(C=C(C=C1)C2=NC(=NO2)C3=CC4=C(C=C3)N=CN4)C(F)(F)F.Cl

Computed descriptors from PubChem (CID 16755142), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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