Physicochemical Properties
| Molecular Formula | C₄₀H₄₁N₁₃O₇ |
| Molecular Weight | 815.84 |
| Exact Mass | 815.325 |
| CAS # | 2408641-24-5 |
| PubChem CID | 145925673 |
| Appearance | White to yellow solid powder |
| Density | 1.5±0.1 g/cm3 |
| Index of Refraction | 1.749 |
| LogP | 0.75 |
| Hydrogen Bond Donor Count | 7 |
| Hydrogen Bond Acceptor Count | 13 |
| Rotatable Bond Count | 14 |
| Heavy Atom Count | 60 |
| Complexity | 1620 |
| Defined Atom Stereocenter Count | 0 |
| InChi Key | BRYMZSSAIDEFEM-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C40H41N13O7/c54-30(42-15-14-41-27-3-1-2-25-33(27)40(60)53(39(25)59)29-8-9-31(55)49-37(29)57)10-11-32(56)52-18-16-51(17-19-52)21-23-4-6-24(7-5-23)47-38(58)34-28(20-46-50-34)48-36-26-12-13-43-35(26)44-22-45-36/h1-7,12-13,20,22,29,41H,8-11,14-19,21H2,(H,42,54)(H,46,50)(H,47,58)(H,49,55,57)(H2,43,44,45,48) |
| Chemical Name | N-[4-[[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-4-oxobutanoyl]piperazin-1-yl]methyl]phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyrazole-5-carboxamide |
| Synonyms | PROTAC CDK2/9 Degrader1; PROTAC CDK2/9 Degrader 1 |
| 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 the G2/M phase, PROTAC CDK2/9 Degrader-1 (0.25-3 μM; 48 hours) stimulates cell cycle cycling [1]. The DETAC CDK2/9 Degrader-1 (500 nM; 2-24) effectively degrades CDK2/9 in cells with strong CDK2/9 expression, including MCF-7, HCT-116, and 22Rv1 [1]. It also initializes PC-3. CDK2 and CDK9 are inhibited by /9 Degrader-1, with IC50 values of 7.42 nM and 14.50 nM, respectively [1]. |
| Cell Assay |
Cell cycle analysis [1] Cell Types: PC-3 Cell Tested Concentrations: 500 nM Incubation Duration: 2, 4, 8, 16, 24 hrs (hours) Experimental Results: Mcl-1 protein levels were down-regulated in PC-3 cells. Western Blot Analysis[1] Cell Types: PC-3 Cell Tested Concentrations: 0.25, 1, 3 μM Incubation Duration: 48 hrs (hours) Experimental Results: Induced cell cycle arrest in G2/M phase. |
| References |
[1]. Development of selective mono or dual PROTAC degrader probe of CDK isoforms. Eur J Med Chem. 2019 Dec 6;187:111952. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~55 mg/mL (~67.42 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: 5 mg/mL (6.13 mM) in 10% DMSO + 40% PEG300 +5% Tween-80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), suspension solution; with sonication. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 50.0 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. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 1.2257 mL | 6.1287 mL | 12.2573 mL | |
| 5 mM | 0.2451 mL | 1.2257 mL | 2.4515 mL | |
| 10 mM | 0.1226 mL | 0.6129 mL | 1.2257 mL |