XY1 is an analog of SGC707 used as a negative control of SGC-707, which is a potent, selective allosteric inhibitor of PRMT3 (IC50 = 50 nM).
Physicochemical Properties
| Molecular Formula | C17H19N3O2 |
| Molecular Weight | 297.358 |
| Exact Mass | 297.147 |
| Elemental Analysis | C, 68.67; H, 6.44; N, 14.13; O, 10.76 |
| CAS # | 1624117-53-8 |
| PubChem CID | 78871801 |
| Appearance | White to off-white crystalline powder. |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 514.8±42.0 °C at 760 mmHg |
| Flash Point | 265.1±27.9 °C |
| Vapour Pressure | 0.0±1.3 mmHg at 25°C |
| Index of Refraction | 1.670 |
| LogP | 2.43 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Heavy Atom Count | 22 |
| Complexity | 407 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | O=C(CNC(NC1C=CC2C=CC=CC=2C=1)=O)N1CCCC1 |
| InChi Key | GSQHGSRPQHBTTP-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C17H19N3O2/c21-16(20-9-3-4-10-20)12-18-17(22)19-15-8-7-13-5-1-2-6-14(13)11-15/h1-2,5-8,11H,3-4,9-10,12H2,(H2,18,19,22) |
| Chemical Name | 1-naphthalen-2-yl-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea |
| Synonyms | XY 1 XY-1 XY1 |
| 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]. A potent, selective and cell-active allosteric inhibitor of protein arginine methyltransferase 3 (PRMT3). Angew Chem Int Ed Engl. 2015 Apr 20;54(17):5166-70. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~67.5 mg/mL (~227.01 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.25 mg/mL (7.57 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 22.5 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: ≥ 2.25 mg/mL (7.57 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 22.5 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: ≥ 2.25 mg/mL (7.57 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 22.5 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 | 3.3629 mL | 16.8146 mL | 33.6293 mL | |
| 5 mM | 0.6726 mL | 3.3629 mL | 6.7259 mL | |
| 10 mM | 0.3363 mL | 1.6815 mL | 3.3629 mL |