Physicochemical Properties
| Molecular Formula | C20H23CL2N5O2S2 |
| Molecular Weight | 500.457 |
| Exact Mass | 499.067 |
| CAS # | 1017606-66-4 |
| PubChem CID | 24882686 |
| Appearance | White to off-white solid powder |
| Density | 1.5±0.1 g/cm3 |
| Boiling Point | 684.6±65.0 °C at 760 mmHg |
| Flash Point | 367.8±34.3 °C |
| Vapour Pressure | 0.0±2.1 mmHg at 25°C |
| Index of Refraction | 1.663 |
| LogP | 6.48 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 6 |
| Heavy Atom Count | 31 |
| Complexity | 704 |
| Defined Atom Stereocenter Count | 1 |
| SMILES | CC1=CSC2=C1N=CN=C2N[C@@H](C)CN3CCN(CC3)S(=O)(=O)C4=CC(=C(C=C4)Cl)Cl |
| InChi Key | BPRNMVDTWIHULJ-AWEZNQCLSA-N |
| InChi Code | InChI=1S/C20H23Cl2N5O2S2/c1-13-11-30-19-18(13)23-12-24-20(19)25-14(2)10-26-5-7-27(8-6-26)31(28,29)15-3-4-16(21)17(22)9-15/h3-4,9,11-12,14H,5-8,10H2,1-2H3,(H,23,24,25)/t14-/m0/s1 |
| Chemical Name | N-[(2S)-1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]propan-2-yl]-7-methylthieno[3,2-d]pyrimidin-4-amine |
| Synonyms | LPA2-IN-1 LPA2 antagonist 1 |
| 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
| ln Vitro | The concentration-dependent inhibition of LPA-induced Erk phosphorylation is exhibited by LPA2 antagonist 1. In a dose-dependent way, LPA2 antagonist 1 prevents HCT-116 colon cancer cells from proliferating when exposed to LPA [1]. |
| References |
[1]. Discovery of potent LPA2 (EDG4) antagonists as potential anticancer agents. Bioorg Med Chem Lett. 2008 Feb 1;18(3):1037-41. |
Solubility Data
| Solubility (In Vitro) |
DMF :≥ 100 mg/mL (~199.82 mM) DMSO : ≥ 100 mg/mL (~199.82 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: 2.5 mg/mL (5.00 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 (5.00 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 | 1.9982 mL | 9.9908 mL | 19.9816 mL | |
| 5 mM | 0.3996 mL | 1.9982 mL | 3.9963 mL | |
| 10 mM | 0.1998 mL | 0.9991 mL | 1.9982 mL |