Physicochemical Properties
| Molecular Formula | C28H31CL2N3O3 |
| Molecular Weight | 528.47004532814 |
| Exact Mass | 527.174 |
| CAS # | 1623066-63-6 |
| PubChem CID | 90356307 |
| Appearance | White to off-white solid powder |
| LogP | 3.3 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 7 |
| Heavy Atom Count | 36 |
| Complexity | 816 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | ClC1C2C=CC(=CC=2CCC=1CN1CCC(C(=O)O)CC1)OCC1C=CC2=C(C(=NN2C(C)C)Cl)C=1 |
| InChi Key | XKKXISSRVOVRGI-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C28H31Cl2N3O3/c1-17(2)33-25-8-3-18(13-24(25)27(30)31-33)16-36-22-6-7-23-20(14-22)4-5-21(26(23)29)15-32-11-9-19(10-12-32)28(34)35/h3,6-8,13-14,17,19H,4-5,9-12,15-16H2,1-2H3,(H,34,35) |
| Chemical Name | 1-[[1-chloro-6-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]piperidine-4-carboxylic acid |
| 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
| Targets | sphingosine-1-phosphate receptor[1] |
| ln Vivo | Agonist for the sphingosine-1-phosphate receptor |
| References |
[1]. Sphingosine-1-phosphate receptor agonists, methods of preparing the same, and pharmaceutical compositions containing the same as an active agent. WO2014129796A1. |
Solubility Data
| Solubility (In Vitro) | DMSO: 100 mg/mL (189.23 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: 2.5 mg/mL (4.73 mM) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), suspension solution; with sonication. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 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: ≥ 2.5 mg/mL (4.73 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in 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 25.0 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. Solubility in Formulation 3: ≥ 2.5 mg/mL (4.73 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 25.0 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 | 1.8923 mL | 9.4613 mL | 18.9226 mL | |
| 5 mM | 0.3785 mL | 1.8923 mL | 3.7845 mL | |
| 10 mM | 0.1892 mL | 0.9461 mL | 1.8923 mL |