Physicochemical Properties
| Molecular Formula | C28H26FN5O2 |
| Molecular Weight | 483.536749362946 |
| Exact Mass | 483.207 |
| CAS # | 2468783-76-6 |
| PubChem CID | 154674407 |
| Appearance | Light yellow to light brown solid powder |
| LogP | 4.7 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 6 |
| Heavy Atom Count | 36 |
| Complexity | 769 |
| Defined Atom Stereocenter Count | 1 |
| SMILES | C[C@H](C1=CC=C(C=C1)F)C(=O)NC2=NC=CC(=C2)C3=C(C4=C(N3)CCN(C4=O)C)NC5=CC=CC=C5 |
| InChi Key | UYAQWCZWVIFRCN-QGZVFWFLSA-N |
| InChi Code | InChI=1S/C28H26FN5O2/c1-17(18-8-10-20(29)11-9-18)27(35)33-23-16-19(12-14-30-23)25-26(31-21-6-4-3-5-7-21)24-22(32-25)13-15-34(2)28(24)36/h3-12,14,16-17,31-32H,13,15H2,1-2H3,(H,30,33,35)/t17-/m1/s1 |
| Chemical Name | (2R)-N-[4-(3-anilino-5-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)pyridin-2-yl]-2-(4-fluorophenyl)propanamide |
| 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 | IC50: 2.52 μM (CSNK1A1 kinase)[1] |
| ln Vitro | CSNK1-IN-2 (example 7) exhibits inhibitory activity with IC50 values of 2.52 μM, 8.48 μM, and 107 μM against CSNK1A1, CSNK1D, and CSNK1A1 (high ATP) [1]. Wild-type EGFR kinase is inhibited by CSNK1-IN-2, with an IC50 value of 2.74 nM[1]. |
| References | [1]. Volker Schulze, et al. 3-amino-2-[2-(acylamino)pyridin-4-yl]-1,5,6,7-tetrahydro-4h-pyrrolo[3,2-c]pyridin-4-one as csnk1 inhibitors. Patent. WO2020161257 A1. |
Solubility Data
| Solubility (In Vitro) | DMSO: 10 mg/mL (20.68 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 1 mg/mL (2.07 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 10.0 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: ≥ 1 mg/mL (2.07 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 10.0 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 | 2.0681 mL | 10.3404 mL | 20.6808 mL | |
| 5 mM | 0.4136 mL | 2.0681 mL | 4.1362 mL | |
| 10 mM | 0.2068 mL | 1.0340 mL | 2.0681 mL |