CS-2100 (Compound 10b) is a potent, selective, orally bioactive S1P3-sparing S1P1 agonist with EC50 of 4.0 nM for human S1P1. CS-2100 has immunosuppressive effects in rats, with an ID50 of 0.407 mg/kg for HvGR.

Physicochemical Properties

Molecular Formula	C25H23N3O4S
Molecular Weight	461.532824754715
Exact Mass	461.14
CAS #	913827-99-3
PubChem CID	11977938
Appearance	Off-white to light yellow solid powder
LogP	2.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	8
Heavy Atom Count	33
Complexity	650
Defined Atom Stereocenter Count	0
SMILES	O=C(C1CN(CC2=CC(CC)=C(C3N=C(C4C=CC(OC5C=CC=CC=5)=CC=4)ON=3)S2)C1)O
InChi Key	DWVJASHDNJMDNH-UHFFFAOYSA-N
InChi Code	InChI=1S/C25H23N3O4S/c1-2-16-12-21(15-28-13-18(14-28)25(29)30)33-22(16)23-26-24(32-27-23)17-8-10-20(11-9-17)31-19-6-4-3-5-7-19/h3-12,18H,2,13-15H2,1H3,(H,29,30)
Chemical Name	1-[[4-ethyl-5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
Synonyms	CS2100; CS 2100; CS-2100
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
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

References

[1]. Discovery of CS-2100, a potent, orally active and S1P3-sparing S1P1 agonist. Bioorg Med Chem Lett. 2012 Feb 15;22(4):1788-92.

Solubility Data

Solubility (In Vitro)

DMSO : ~12.5 mg/mL (~27.08 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 1.25 mg/mL (2.71 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (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 12.5 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 1.25 mg/mL (2.71 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 12.5 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	2.1667 mL	10.8335 mL	21.6671 mL
	5 mM	0.4333 mL	2.1667 mL	4.3334 mL
	10 mM	0.2167 mL	1.0834 mL	2.1667 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.