Physicochemical Properties
| Molecular Formula | C47H56N8O6 |
| Molecular Weight | 828.997550964355 |
| Exact Mass | 828.432 |
| CAS # | 2676211-64-4 |
| PubChem CID | 156817975 |
| Appearance | White to off-white solid powder |
| LogP | 3.2 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 11 |
| Rotatable Bond Count | 10 |
| Heavy Atom Count | 61 |
| Complexity | 1670 |
| Defined Atom Stereocenter Count | 1 |
| SMILES | C(C1CCN(CC2C(=CC(C3=CN(C)C(=O)C4=CN=C(N5CCC5)C=C34)=CC=2OC)OC)CC1)N1CCC2(CN(C3=CC=C4CN([C@H]5CCC(=O)NC5=O)C(=O)C4=C3)C2)CC1 |
| InChi Key | OBNRBCUHEAAFPS-KDXMTYKHSA-N |
| InChi Code | InChI=1S/C47H56N8O6/c1-50-26-37(35-22-42(53-13-4-14-53)48-23-36(35)45(50)58)32-19-40(60-2)38(41(20-32)61-3)27-51-15-9-30(10-16-51)24-52-17-11-47(12-18-52)28-54(29-47)33-6-5-31-25-55(46(59)34(31)21-33)39-7-8-43(56)49-44(39)57/h5-6,19-23,26,30,39H,4,7-18,24-25,27-29H2,1-3H3,(H,49,56,57)/t39-/m0/s1 |
| Chemical Name | (3S)-3-[5-[7-[[1-[[4-[6-(azetidin-1-yl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione |
| 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]. Atypical teratoid rhabdoid tumor (ATRT): disease mechanisms and potential drug targets. Expert Opin Ther Targets. 2022 Mar;26(3):187-192. [2]. Targeted Therapy for Adrenocortical Carcinoma: A Genomic-Based Search for Available and Emerging Options. Cancers (Basel). 2022 May 31;14(11):2721. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~100 mg/mL (~120.63 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (3.02 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 2: ≥ 2.5 mg/mL (3.02 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 | 1.2063 mL | 6.0314 mL | 12.0627 mL | |
| 5 mM | 0.2413 mL | 1.2063 mL | 2.4125 mL | |
| 10 mM | 0.1206 mL | 0.6031 mL | 1.2063 mL |