ASP-4058 HCl is a selective, orally bioactive second-generation agonist of sphingosine phosphate receptors 1 and 5 (S1P1 and S1P5), which can improve experimental autoimmune encephalomyelitis in mice and has good safety profile. sex.

Physicochemical Properties

Molecular Formula	C19H13CLF6N4O2
Molecular Weight	478.7755
Exact Mass	478.063
CAS #	952510-14-4
Related CAS #	952565-91-2;
PubChem CID	16755142
Appearance	Off-white to light yellow solid powder
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	4
Heavy Atom Count	32
Complexity	621
Defined Atom Stereocenter Count	1
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
InChi Key	KRUYZACYZSOZCV-FVGYRXGTSA-N
InChi Code	InChI=1S/C19H12F6N4O2.ClH/c1-9(18(20,21)22)30-15-5-3-11(6-12(15)19(23,24)25)17-28-16(29-31-17)10-2-4-13-14(7-10)27-8-26-13;/h2-9H,1H3,(H,26,27);1H/t9-;/m0./s1
Chemical Name	3-(3H-benzimidazol-5-yl)-5-[3-(trifluoromethyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-1,2,4-oxadiazole;hydrochloride
HS Tariff Code	2934.99.9001
Storage	Powder-20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month Note: Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture and light.
Shipping Condition	Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)

Biological Activity

ln Vivo

ASP4058 (oral, once daily for 21 days) hydrochloride lowered clinical scores in a dose-dependent manner, with cumulative clinical scores of 15.5±1.48 and 9.50 from day 0 to 21 dpi at 0.03, 0.1 and 0.3 mg/kg, respectively. ±2.17 and ±1.17 in rats respectively, while it was 15.5±0.619 in the vehicle-treated group. ASP4058 reduces weight loss in EAE rats [1]. ASP4058 hydrochloride (oral, daily for 12 to 45 days) maintained clinical scores at reasonably low levels, with a cumulative clinical score (18-45 dpi) of 6.90 ± 2.85 in mice given with doses of 0.1 and 0.3 mg/kg. are 5.60±2.21 correspondingly. The ED50 value of ASP4058 is 0.063 mg/kg[1].

References

[1]. ASP4058, a Novel Agonist for Sphingosine 1-Phosphate Receptors 1 and 5, Ameliorates Rodent Experimental Autoimmune Encephalomyelitis with a Favorable Safety Profile. PLoS One. 2014 Oct 27;9(10):e110819.

Solubility Data

Solubility (In Vitro)

DMSO : ~200 mg/mL (~417.73 mM) H2O : < 0.1 mg/mL

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 5 mg/mL (10.44 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 50.0 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	2.0886 mL	10.4432 mL	20.8864 mL
	5 mM	0.4177 mL	2.0886 mL	4.1773 mL
	10 mM	0.2089 mL	1.0443 mL	2.0886 mL

*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.