Physicochemical Properties
| Molecular Formula | C26H27BRF3N5O2 |
| Exact Mass | 577.13 |
| Elemental Analysis | C, 47.94; H, 4.49; Br, 12.27; Cl, 10.89; F, 8.75; N, 10.75; O, 4.91 |
| CAS # | 1715025-34-5 |
| Related CAS # | Rineterkib;1715025-32-3 |
| PubChem CID | 154572843 |
| Appearance | White to yellow solid powder |
| Hydrogen Bond Donor Count | 5 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 7 |
| Heavy Atom Count | 38 |
| Complexity | 757 |
| Defined Atom Stereocenter Count | 4 |
| SMILES | CNC[C@H](C1=CC(=CC(=C1)Br)F)NC(=O)C2=C(C=C(C=C2)C3=NC(=CN=C3N)[C@H]4CC[C@@H]([C@H](C4)F)O)F.Cl |
| InChi Key | BTUJMQIKTCOSFK-XKNHYIDFSA-N |
| InChi Code | InChI=1S/C26H27BrF3N5O2.ClH/c1-32-11-21(15-6-16(27)10-17(28)7-15)35-26(37)18-4-2-14(9-19(18)29)24-25(31)33-12-22(34-24)13-3-5-23(36)20(30)8-13;/h2,4,6-7,9-10,12-13,20-21,23,32,36H,3,5,8,11H2,1H3,(H2,31,33)(H,35,37);1H/t13-,20-,21+,23-;/m0./s1 |
| Chemical Name | 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide;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 (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
| ln Vivo | Rineterkib hydrochloride (compound B) (50, 75 mg/kg, p.o., qd/q2d, 27 days) treatment significantly decreases the tumor volume in the Calu-6 human NSCLC subcutaneous tumor xenograft model in mice[1]. |
| Animal Protocol |
Calu-6 NSCLC xenograft tumor models in mice[1] 50, 75 mg/kg Orally either daily (qd) or every other day (q2d) for 27 days |
| References |
[1]. THERAPEUTIC COMBINATIONS COMPRISING A RAF INHIBITOR AND A ERK INHIBITOR. WO2018051306A1. [2]. Targeting RAS-RAF-MEK-ERK signaling pathway in human cancer: current status in clinical trials. Genes & Diseases, 2022. |
Solubility Data
| Solubility (In Vitro) | DMSO: ~220 mg/mL |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 5.5 mg/mL (Infinity 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 55.0 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: ≥ 5.5 mg/mL (Infinity 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 55.0 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: ≥ 5.5 mg/mL (Infinity 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 55.0 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.) |