Physicochemical Properties
| Molecular Formula | C30H42N6O2 |
| Molecular Weight | 518.69 |
| Exact Mass | 518.336 |
| CAS # | 2226789-82-6 |
| PubChem CID | 146403042 |
| Appearance | Colorless to light yellow viscous liquid |
| LogP | 4.6 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 7 |
| Heavy Atom Count | 38 |
| Complexity | 758 |
| Defined Atom Stereocenter Count | 1 |
| SMILES | CCC[C@H](C)NC1=NC=C2C(=CN(C2=N1)C3CCC(CC3)O)C4CCN(CC4)C(=O)C5=CC(=NC(=C5)C)C |
| InChi Key | MSWOWUREQODTRO-CCYWVKEMSA-N |
| InChi Code | InChI=1S/C30H42N6O2/c1-5-6-19(2)33-30-31-17-26-27(18-36(28(26)34-30)24-7-9-25(37)10-8-24)22-11-13-35(14-12-22)29(38)23-15-20(3)32-21(4)16-23/h15-19,22,24-25,37H,5-14H2,1-4H3,(H,31,33,34)/t19-,24?,25?/m0/s1 |
| Chemical Name | (2,6-dimethylpyridin-4-yl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone |
| 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: This product requires protection from light (avoid light exposure) during transportation and storage. |
| 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 | Ki: 190 pM (MERTK) IC50: 0.9 nM (MERTK)[1] |
| ln Vitro | UNC5293 offers targeted inhibition that is selective in cell-based experiments. UNC5293 inhibits MERTK phosphorylation in human B-cell acute lymphoblastic leukemia (B-ALL) cell line cultures, with an IC50 of 9.4 nM. UNC5293 has an IC50 of 170 nM, making it less effective against FLT3 in the SEM B-ALL cell line[1]. |
| ln Vivo | In orthotopic 697 B-ALL mouse xenografts, UNC5293 (oral administration; 120 mg/kg; single dosage) efficiently suppresses MERTK in vivo[1]. With a 7.8-hour half-life and 58% oral bioavailability, UNC5293 (oral gavage; 3 mg/kg; single dose) exhibits excellent mouse PK characteristics. Its Cmax and AUClast are 9.2 μM and 2.5 h*μM, respectively[1]. |
| References |
[1]. UNC5293, a potent, orally available and highly MERTK-selective inhibitor. Eur J Med Chem. 2021 May 17;220:113534. |
Solubility Data
| Solubility (In Vitro) | DMSO: 100 mg/mL (192.79 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (4.82 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 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 (4.82 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 (4.82 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 | 1.9279 mL | 9.6397 mL | 19.2793 mL | |
| 5 mM | 0.3856 mL | 1.9279 mL | 3.8559 mL | |
| 10 mM | 0.1928 mL | 0.9640 mL | 1.9279 mL |