Physicochemical Properties
| Molecular Formula | C18H22CLN5O3S |
| Molecular Weight | 423.916981220245 |
| Exact Mass | 419.081 |
| CAS # | 2321337-71-5 |
| Related CAS # | Protein kinase inhibitor 1;1365986-44-2 |
| PubChem CID | 134611631 |
| Appearance | Light yellow to yellow solid powder |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 3 |
| Heavy Atom Count | 28 |
| Complexity | 754 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | Cl.S1C(NC(/C/1=C\C1CNC(C(C2=CN=C(C=C2)N2CCNCC2)C1)=O)=O)=O |
| InChi Key | PSLSZGRUEDWPNC-XHIXCECLSA-N |
| InChi Code | InChI=1S/C18H17N5O3S.ClH/c24-16-13(7-11(9-21-16)8-14-17(25)22-18(26)27-14)12-1-2-15(20-10-12)23-5-3-19-4-6-23;/h1-2,7-10,19H,3-6H2,(H,21,24)(H,22,25,26);1H/b14-8+; |
| Chemical Name | (5E)-5-[[6-oxo-5-(6-piperazin-1-ylpyridin-3-yl)-1H-pyridin-3-yl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride |
| 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, avoid exposure to moisture. |
| 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 | DYRK1 DYRK2 |
| ln Vitro | Protein kinase inhibitor 1 hydrochloride has IC50s of 136 and 74 nM for HIPK1 and HIPK2, and a Kd of 9.5 nM for HIPK2, making it a strong HIPK2 inhibitor. With an IC50 greater than 10 μM, protein kinase inhibitor 1 (compound A64) is ineffective as a Cdk1 inhibitor. With Kds of 3.7 nM (PIM3), 6.1 nM (CSNK2A2), 6.1 nM (CSNK2A2), 8.8 nM (DYRK1A), 9.5 nM (DAPK1), 31 nM (CSNK2A1), 37 nM (PIM1), 130 nM (DRAK2), 150 nM (CLK2), 190 nM (DRAK1), 220 nM (ULK2), 240 nM (CLK1), 250 nM (DYRK2), and 390 nM (ERK8), as well as IC50s of 19 nM (DYRK1A), 62 nM (DYRK1B), and 74 nM (HIPK2)[1]. |
| References |
[1]. High-throughput kinase profiling: a more efficient approach toward the discovery of new kinaseinhibitors. Chem Biol. 2011 Jul 29;18(7):868-79. |
Solubility Data
| Solubility (In Vitro) |
H2O: 9.09 mg/mL (21.65 mM) DMSO: 8.33 mg/mL (19.84 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 0.83 mg/mL (1.98 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 8.3 mg/mL clear DMSO stock solution to 400 μL of PEG300 and mix evenly; then add 50 μL of Tween-80 to the above solution and mix evenly; then add 450 μL of 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: ≥ 0.83 mg/mL (1.98 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 8.3 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. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.3589 mL | 11.7947 mL | 23.5894 mL | |
| 5 mM | 0.4718 mL | 2.3589 mL | 4.7179 mL | |
| 10 mM | 0.2359 mL | 1.1795 mL | 2.3589 mL |