Cat. No.: HY-12835

S1P1 agonist III

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S1P1 agonist III is an orally active hS1P1 agonist with an EC₅₀ value of 18 nM. S1P1 agonist III shows limited activity against hS1P3. S1P1 agonist III can be used in the research of multiple sclerosis.

For research use only. We do not sell to patients.

Purity: 99.64%
CAS No.: 1324003-64-6
Formula: C₂₁H₁₆F₃N₃O₃
Molecular Weight:415.37

Storage:

Powder -20°C, 3 years , 4°C, 2 years ; In solvent -80°C, 2 years , -20°C, 1 year

S1P1 agonist III Chemical Structure

CAS No.: 1324003-64-6

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Use of MCE Products

Fluorescent Dye

Strong Fluorescence Signal / Multi-Disciplinary Applications / High Fluorescence Specificity

Biological Activity
- Description
- Cellular Effect
- In Vitro
- Parmacokinetics
- In Vivo
Chemical Information
Solvent & Solubility
- In Vitro
- In Vivo
Purity & Documentation
References
Help & FAQs
Classifications
Bioz

Biological Activity

Description

All LPL Receptor Isoforms :

Cellular Effect

Cell Line	Type	Value	Description	References
CHO-K1	EC₅₀	>25 μM Compound: 4	Agonist activity at human S1P3 receptor expressed in CHO-K1 cells co-expressing Gq/i5 G-protein assessed as calcium mobilization by FLIPR assay Agonist activity at human S1P3 receptor expressed in CHO-K1 cells co-expressing Gq/i5 G-protein assessed as calcium mobilization by FLIPR assay	[PMID: 22104144]
CHO-K1	EC₅₀	>25 μM Compound: 8	Agonist activity at human S1P2 expressed in CHO-K1 cells coexpressing Gq/i5 assessed as intracellular calcium release by fluorimetry Agonist activity at human S1P2 expressed in CHO-K1 cells coexpressing Gq/i5 assessed as intracellular calcium release by fluorimetry	[PMID: 24900263]
CHO-K1	EC₅₀	>25 μM Compound: 8	Agonist activity at human S1P3 expressed in CHO-K1 cells coexpressing Gq/i5 assessed as intracellular calcium release by fluorimetry Agonist activity at human S1P3 expressed in CHO-K1 cells coexpressing Gq/i5 assessed as intracellular calcium release by fluorimetry	[PMID: 24900263]
CHO-K1	EC₅₀	>50 μM Compound: 8	Agonist activity at human S1P4 expressed in CHO-K1 cells coexpressing Gq/i5 assessed as calcium mobilization-induced bioluminescence change after measured for 90 secs by fluorimetry Agonist activity at human S1P4 expressed in CHO-K1 cells coexpressing Gq/i5 assessed as calcium mobilization-induced bioluminescence change after measured for 90 secs by fluorimetry	[PMID: 24900263]
CHO-K1	EC₅₀	4.3 μM Compound: 8	Agonist activity at human S1P5 expressed in CHO-K1 cells coexpressing Gq/i5 assessed as calcium mobilization-induced bioluminescence change measured for 90 secs by fluorimetry Agonist activity at human S1P5 expressed in CHO-K1 cells coexpressing Gq/i5 assessed as calcium mobilization-induced bioluminescence change measured for 90 secs by fluorimetry	[PMID: 24900263]
U2OS	EC₅₀	0.035 μM Compound: 4	Agonist activity at human S1P1 receptor expressed in human U2OS cells co-expressing eGFP assessed as receptor internalization into cytoplasm using Hoechst dye staining Agonist activity at human S1P1 receptor expressed in human U2OS cells co-expressing eGFP assessed as receptor internalization into cytoplasm using Hoechst dye staining	[PMID: 22104144]
U2OS	EC₅₀	0.035 μM Compound: 8	Agonist activity at human S1P1 expressed in U2OS cells coexpressing eGFP assessed as receptor internalization after 1 hr by microscopic analysis Agonist activity at human S1P1 expressed in U2OS cells coexpressing eGFP assessed as receptor internalization after 1 hr by microscopic analysis	[PMID: 24900263]

In Vitro

S1P1 agonist III (Compound 22) induces potent internalization of hS1P₁ receptors in U2OS cells with an EC₅₀ of 0.018 μM^[1].
S1P1 agonist III shows minimal agonist activity at hS1P₃ receptors in transfected CHO-K1 cells, with an EC₅₀ greater than 25 μM^[1].
S1P1 agonist III exhibits moderate permeability across LLC-PK1 porcine proximal tubule cells with no significant efflux, as shown by a P_app of 2.5 × 10^-6 cm/s and an efflux ratio of 1.0^[1].
S1P1 agonist III binds to 91.7% of rat plasma proteins under equilibrium conditions^[1].
S1P1 agonist III is highly stable in rat liver microsomes, with an intrinsic clearance of less than 14 μL/min/mg microsomal protein^[1].

MedChemExpress (MCE) has not independently confirmed the accuracy of these methods. They are for reference only.

Parmacokinetics

Species	Dose	Route	CL	V_ss	MRT	AUC_0-inf	F
Mice^[1]	1 mg/kg	i.v.	0.31 L/h/kg	6.0 L/kg	20 h	/	/
Mice^[1]	3 mg/kg	p.o.	/	/	/	16 μM·h	75 %
Rat^[1]	1 mg/kg	i.v.	0.31 L/h/kg	5.8 L/kg	19 h	/	/
Rat^[1]	2 mg/kg	p.o.	/	/	/	19 μM·h	132 %
Rat^[1]	100 mg/kg	p.o.	/	/	/	1630 μM·h	>93 %

In Vivo

S1P1 agonist III (Compound 22) (1-3 mg/kg; p.o.; single dose) produces statistically significant circulating blood lymphocyte reduction in female Lewis rats at 24 hours, with the 3 mg/kg dose causing an 88% reduction^[1].

MedChemExpress (MCE) has not independently confirmed the accuracy of these methods. They are for reference only.

Animal Model:

Lewis rats (female)^[1]
Dosage:

1 mg/kg; 3 mg/kg
Administration:

p.o.; single dose
Result:

Achieved statistically significant reduction of circulating blood lymphocytes at 24 hours postdose.
Caused an 88% reduction in lymphocytes relative to vehicle at 3 mg/kg dose.

Chemical Information

CAS No. 1324003-64-6
Appearance Solid
Molecular Weight 415.37
Formula C₂₁H₁₆F₃N₃O₃
Color White to off-white
SMILES

COC1=CC=NC=C1C(NC(NC2=CC(C(F)(F)F)=C(C3=CC=CC=C3)C=C2)=O)=O
Shipping

Room temperature in continental US; may vary elsewhere.

Storage

Powder	-20°C	3 years
	4°C	2 years
In solvent	-80°C	2 years
	-20°C	1 year

Solvent & Solubility

In Vitro:

DMSO : 62.5 mg/mL (150.47 mM; Need ultrasonic; Hygroscopic DMSO has a significant impact on the solubility of product, please use newly opened DMSO)

View the Complete Stock Solution Preparation Table

Preparing Stock Solutions

View the Complete Stock Solution Preparation Table

Concentration Solvent Mass

1 mg

5 mg

10 mg

Concentration

Solvent

Mass

1 mM

2.4075 mL

12.0375 mL

24.0749 mL

5 mM

0.4815 mL

2.4075 mL

4.8150 mL

10 mM

0.2407 mL

1.2037 mL

2.4075 mL

Please refer to the solubility information to select the appropriate solvent. Once prepared, please aliquot and store the solution to prevent product inactivation from repeated freeze-thaw cycles.

Storage method and period of stock solution: -80°C, 2 years; -20°C, 1 year. When stored at -80°C, please use it within 2 years. When stored at -20°C, please use it within 1 year.

Molarity Calculator

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

Mass Mass

Concentration Concentration

Volume Volume

Molecular Weight Molecular Weight

Dilution Calculator

Concentration _(start) × Volume _(start) = Concentration _(final) × Volume _(final)

Concentration _(start) Concentration _(start)

Volume _(start) Volume _(start)

Concentration _(final) Concentration _(final)

Volume _(final) Volume _(final)

In Vivo:

Select the appropriate dissolution method based on your experimental animal and administration route.

Stock Solution Working Solution

For the following dissolution methods, please ensure to first prepare a clear stock solution using an In Vitro approach and then sequentially add co-solvents:
To ensure reliable experimental results, the clarified stock solution can be appropriately stored based on storage conditions. As for the working solution for In Vivo experiments, it is recommended to prepare freshly and use it on the same day.
The percentages shown for the solvents indicate their volumetric ratio in the final prepared solution. If precipitation or phase separation occurs during preparation, heat and/or sonication can be used to aid dissolution.

Protocol 1

Add each solvent one by one: 10% DMSO 40% PEG300 5% Tween-80 45% Saline

Solubility: ≥ 2.08 mg/mL (5.01 mM); Clear solution

This protocol yields a clear solution of ≥ 2.08 mg/mL (saturation unknown).

Taking 1 mL working solution as an example, add 100 μL DMSO stock solution (20.8 mg/mL) to 400 μL PEG300, and mix evenly; then add 50 μL Tween-80 and mix evenly; then add 450 μL Saline to adjust the volume to 1 mL.

Protocol 2

Add each solvent one by one: 10% DMSO 90% (20% SBE-β-CD in Saline)

Solubility: ≥ 2.08 mg/mL (5.01 mM); Clear solution

This protocol yields a clear solution of ≥ 2.08 mg/mL (saturation unknown).

Taking 1 mL working solution as an example, add 100 μL DMSO stock solution (20.8 mg/mL) to 900 μL 20% SBE-β-CD in Saline, and mix evenly.

Protocol 3

Add each solvent one by one: 10% DMSO 90% Corn Oil

Solubility: ≥ 2.08 mg/mL (5.01 mM); Clear solution

This protocol yields a clear solution of ≥ 2.08 mg/mL (saturation unknown). If the continuous dosing period exceeds half a month, please choose this protocol carefully.

Taking 1 mL working solution as an example, add 100 μL DMSO stock solution (20.8 mg/mL) to 900 μL Corn oil, and mix evenly.

In Vivo Dissolution Calculator

Please enter the basic information of animal experiments:

Dosage Dosage
mg/kg
Animal Weight (Per Animal) Animal Weight (Per Animal)
g
Dosing Volume (Per Animal) Dosing Volume (Per Animal)
μL
Number of Animals Number of Animals

Recommended: Prepare an additional quantity of animals to account for potential losses during experiments.

Recommended: Prepare an additional quantity of animals to account for potential losses during experiments.

Please enter your animal formula composition:

%
DMSO +

Recommended: Keep the proportion of DMSO in working solution below 2% if your animal is weak.
%
+
+
%
Tween-80 + +
%
Saline +

The co-solvents required include: DMSO, . All of co-solvents are available by MedChemExpress (MCE). , Tween 80. All of co-solvents are available by MedChemExpress (MCE).

Working solution concentration: 0.22 mg/mL

Purity & Documentation

Select Batch:

Purity: 99.98%

Assay: 99.98%

ee.: 99.98%

Data Sheet (274 KB)
SDS (251 KB)
- English - EN (251 KB)
- Français - FR (251 KB)
- Deutsch - DE (251 KB)
- Norwegian - NO (251 KB)
- Español - ES (251 KB)
- Swedish - SV (251 KB)
- Italian - IT (251 KB)
- Korean - KR (251 KB)
- Portuguese - PT (251 KB)
COA (2659 KB)
Elemental Analysis Report (2659 KB)
HNMR (2659 KB)
CNMR (2659 KB)
RP-HPLC (2659 KB)
NP-HPLC (2659 KB)
MS (2659 KB)
LCMS (2659 KB)
IR (2659 KB)
GC (2659 KB)
OR (2659 KB)
SDS-PAGE (2659 KB)
SEC-HPLC (2659 KB)
Other Report (2659 KB)
Handling Instructions (2659 KB)

References

[1]. Harrington PE, et al. Optimization of a Potent, Orally Active S1P1 Agonist Containing a Quinolinone Core. ACS Med Chem Lett. 2011;3(1):74-78. Published 2011 Nov 23. [Content Brief]

Help & FAQs

How should lyophilized recombinant proteins be reconstituted and stored?

1. Before opening the cap, centrifuge the vial at 13000 rpm for 20-30 seconds. This step will ensure that any lyophilized powder that may have adhered to the cap or walls is collected at the bottom of the vial, minimizing the risk of product loss.

Complete Stock Solution Preparation Table

Storage method and period of stock solution: -80°C, 2 years; -20°C, 1 year. When stored at -80°C, please use it within 2 years. When stored at -20°C, please use it within 1 year.

Optional Solvent	Concentration Solvent Mass	1 mg	5 mg	10 mg	25 mg
DMSO	1 mM	2.4075 mL	12.0375 mL	24.0749 mL	60.1873 mL
	5 mM	0.4815 mL	2.4075 mL	4.8150 mL	12.0375 mL
	10 mM	0.2407 mL	1.2037 mL	2.4075 mL	6.0187 mL
	15 mM	0.1605 mL	0.8025 mL	1.6050 mL	4.0125 mL
	20 mM	0.1204 mL	0.6019 mL	1.2037 mL	3.0094 mL
	25 mM	0.0963 mL	0.4815 mL	0.9630 mL	2.4075 mL
	30 mM	0.0802 mL	0.4012 mL	0.8025 mL	2.0062 mL
	40 mM	0.0602 mL	0.3009 mL	0.6019 mL	1.5047 mL
	50 mM	0.0481 mL	0.2407 mL	0.4815 mL	1.2037 mL
	60 mM	0.0401 mL	0.2006 mL	0.4012 mL	1.0031 mL
	80 mM	0.0301 mL	0.1505 mL	0.3009 mL	0.7523 mL
	100 mM	0.0241 mL	0.1204 mL	0.2407 mL	0.6019 mL

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S1P1 agonist III

Bioactive Compound Library Max

Bioactive Compound Library

GPCR/G Protein Compound Library

Immunology/Inflammation Compound Library

Orally Active Compound Library

Membrane Protein-targeted Compound Library

Membrane Receptor-targeted Compound Library

MCE Bioactive Compound Library

High-Throughput Bioactive Compound Library

Lactylation Compound Library

All LPL Receptor Isoforms

Biological Activity

Chemical Information

Solvent & Solubility

Purity & Documentation

References

Help & FAQs

Complete Stock Solution Preparation Table

S1P1 agonist III

Bioactive Compound Library Max

Bioactive Compound Library

GPCR/G Protein Compound Library

Immunology/Inflammation Compound Library

Orally Active Compound Library

Membrane Protein-targeted Compound Library

Membrane Receptor-targeted Compound Library

MCE Bioactive Compound Library

High-Throughput Bioactive Compound Library

Lactylation Compound Library

All LPL Receptor Isoforms

Biological Activity

Chemical Information

Solvent & Solubility

Purity & Documentation

References

Help & FAQs

Complete Stock Solution Preparation Table

S1P1 agonist III Related Classifications

HY-12835 Related Classifications