Physicochemical Properties
| Molecular Formula | C23H24CL2FN5O2 |
| Molecular Weight | 492.373366355896 |
| Exact Mass | 491.129 |
| CAS # | 1418026-92-2 |
| PubChem CID | 71506874 |
| Appearance | White to off-white solid powder |
| LogP | 3.5 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 6 |
| Heavy Atom Count | 33 |
| Complexity | 658 |
| Defined Atom Stereocenter Count | 1 |
| SMILES | C(NC1=NC=C(C2=CN(C3CCNCC3)N=C2)C=C1O[C@@H](C1=C(Cl)C=CC(F)=C1Cl)C)(=O)C |
| InChi Key | HBWSXXBJOQKNBL-CYBMUJFWSA-N |
| InChi Code | InChI=1S/C23H24Cl2FN5O2/c1-13(21-18(24)3-4-19(26)22(21)25)33-20-9-15(10-28-23(20)30-14(2)32)16-11-29-31(12-16)17-5-7-27-8-6-17/h3-4,9-13,17,27H,5-8H2,1-2H3,(H,28,30,32)/t13-/m1/s1 |
| Chemical Name | N-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-yl]acetamide |
| 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]. Population Pharmacokinetic Modeling and Simulation of TQ-B3101 to Inform Dosing in Pediatric Patients With Solid Tumors. Front Pharmacol. 2022 Jan 18;12:782518. [2]. Targeted therapy in advanced non-small cell lung cancer: current advances and future trends. J Hematol Oncol. 2021 Jul 8;14(1):108. |
| Additional Infomation | Unecritinib is an orally available, small molecule inhibitor of the receptor tyrosine kinases anaplastic lymphoma kinase (ALK), C-ros oncogene 1 (ROS1) and Met (hepatocyte growth factor receptor; HGFR; c-Met), with potential antineoplastic activity. Upon oral administration,unecritinib targets, binds to and inhibits the activity of ALK, ROS1 and c-Met, which leads to the disruption of ALK-, ROS1- and c-Met-mediated signaling and the inhibition of cell growth in ALK-, ROS1- and c-Met-expressing tumor cells. ALK, ROS1 and c-Met, overexpressed or mutated in many tumor cell types, play key roles in tumor cell proliferation, survival, invasion and metastasis. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~100 mg/mL (~203.10 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (5.08 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 (5.08 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. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.0310 mL | 10.1550 mL | 20.3099 mL | |
| 5 mM | 0.4062 mL | 2.0310 mL | 4.0620 mL | |
| 10 mM | 0.2031 mL | 1.0155 mL | 2.0310 mL |