Physicochemical Properties
| Molecular Formula | C26H26CLN7O2 |
| Molecular Weight | 503.98 |
| Exact Mass | 503.183 |
| CAS # | 1400284-80-1 |
| PubChem CID | 66547425 |
| Appearance | Light yellow to brown solid powder |
| Density | 1.4±0.1 g/cm3 |
| Boiling Point | 731.0±70.0 °C at 760 mmHg |
| Flash Point | 395.9±35.7 °C |
| Vapour Pressure | 0.0±2.4 mmHg at 25°C |
| Index of Refraction | 1.674 |
| LogP | 5.54 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 6 |
| Heavy Atom Count | 36 |
| Complexity | 782 |
| Defined Atom Stereocenter Count | 0 |
| InChi Key | BXKNUXDLZJPPBO-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C26H26ClN7O2/c1-26(2,3)36-25(35)34-21(18-12-30-33(5)14-18)9-17-11-29-24(10-22(17)34)31-20-7-6-16(8-19(20)27)23-13-28-15-32(23)4/h6-15H,1-5H3,(H,29,31) |
| Chemical Name | tert-butyl 6-[2-chloro-4-(3-methylimidazol-4-yl)anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate |
| Synonyms | CCT 251455; CCT-251455; CCT251455 |
| 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
| ln Vitro | In comparison to kinases examined in a wide kinome analysis panel, CCT251455 is a highly potent MPS1 inhibitor with high selectivity. A cell-based assay [1] shows that CCT251455 inhibits P-MPS1 with an IC50 of 0.04 μM and a GI50 of 0.16 μM. |
| ln Vivo | Following oral treatment, CCT251455 suppresses MPS1 activity in vivo and demonstrates favorable oral pharmacokinetic properties in mice and rats [1]. |
| References |
[1]. Structure-based design of orally bioavailable 1H-pyrrolo[3,2-c]pyridine inhibitors of mitotic kinase monopolar spindle 1 (MPS1). J Med Chem. 2013 Dec 27;56(24):10045-65. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~100 mg/mL (~198.42 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (4.96 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 (4.96 mM) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), suspension solution; with ultrasonication. 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 (4.96 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 | 1.9842 mL | 9.9210 mL | 19.8421 mL | |
| 5 mM | 0.3968 mL | 1.9842 mL | 3.9684 mL | |
| 10 mM | 0.1984 mL | 0.9921 mL | 1.9842 mL |