Physicochemical Properties
| Molecular Formula | C23H25F3N8O3 |
| Molecular Weight | 518.49 |
| Exact Mass | 518.2 |
| CAS # | 2436579-93-8 |
| Related CAS # | XMD-17-51;1628614-50-5 |
| PubChem CID | 134821692 |
| Appearance | White to off-white solid powder |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 12 |
| Rotatable Bond Count | 3 |
| Heavy Atom Count | 37 |
| Complexity | 697 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | C1(CCNCC1)N1C=C(C=N1)NC1N=CC2N(C(C3C(=CC=CC=3)N(C=2N=1)C)=O)C.OC(=O)C(F)(F)F |
| InChi Key | LCEQZCVFZRUKMK-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C21H24N8O.C2HF3O2/c1-27-17-6-4-3-5-16(17)20(30)28(2)18-12-23-21(26-19(18)27)25-14-11-24-29(13-14)15-7-9-22-10-8-15;3-2(4,5)1(6)7/h3-6,11-13,15,22H,7-10H2,1-2H3,(H,23,25,26);(H,6,7) |
| Chemical Name | 5,11-dimethyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;2,2,2-trifluoroacetic acid |
| 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
| ln Vitro | XMD-17-51 TFA is a pyrimido-diazepinone compound that can be used to treat a variety of diseases, disorders, or conditions. It can modulate protein kinases, such as MPS1 (TTK), ERK5 (BMK1, MAPK7), polo kinase 1, 2, 3, or 4, Ack1, Ack2, Abl, DCAMKL1, ABL1, Abl mutants, DCAMKL2, ARK5, BRK, MKNK2, FGFR4, TNK1, PLK, ULK2, PLK, PRKD1, PRKD2, PRKD3, ROS1, RPS6KA6, TAOK1, TAOK3, TNK2, Bcr-Abl, GAK, cSrc, TPR -Met, Tie2, MET, FGFR3, Aurora, Axl, Bmx, BTK, c-kit, CHK2, Flt3, MST2, p70S6K, PDGFR, PKB, PKC, Raf, ROCK-H, Rsk1, SGK, TrkA, TrkB, and TrkC[1]. |
| References |
[1]. WO 2014145909 A2. [2]. XMD-17-51 Inhibits DCLK1 Kinase and Prevents Lung Cancer Progression. Front Pharmacol. 2021;12:603453. |
Solubility Data
| Solubility (In Vitro) | DMSO: 100 mg/mL (192.87 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 | 1.9287 mL | 9.6434 mL | 19.2868 mL | |
| 5 mM | 0.3857 mL | 1.9287 mL | 3.8574 mL | |
| 10 mM | 0.1929 mL | 0.9643 mL | 1.9287 mL |