Physicochemical Properties
| Molecular Formula | C59H71F2N9O15S4 |
| Molecular Weight | 1312.50315690041 |
| Exact Mass | 1311.392 |
| CAS # | 2417370-49-9 |
| PubChem CID | 162642589 |
| Appearance | Off-white to light yellow solid powder |
| LogP | 4.3 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 22 |
| Rotatable Bond Count | 29 |
| Heavy Atom Count | 89 |
| Complexity | 2740 |
| Defined Atom Stereocenter Count | 3 |
| SMILES | CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)COCCOCCOCCNC(=O)C4=CC5=C(C=C4CS(=O)(=O)C)C6=CN(C(=O)C7=C6C(=CN7)CN5C8=C(C=C(C=N8)F)F)C)OC(=O)OC(C)C(C)SS(=O)(=O)C |
| InChi Key | FUFQNGIGEJGHCG-YDIRMPGESA-N |
| InChi Code | InChI=1S/C59H71F2N9O15S4/c1-33-51(86-32-66-33)37-12-10-36(11-13-37)24-65-55(73)47-22-41(85-58(76)84-34(2)35(3)87-89(9,79)80)28-70(47)57(75)52(59(4,5)6)67-48(71)30-83-19-18-82-17-16-81-15-14-62-54(72)42-23-46-43(20-38(42)31-88(8,77)78)44-29-68(7)56(74)50-49(44)39(25-63-50)27-69(46)53-45(61)21-40(60)26-64-53/h10-13,20-21,23,25-26,29,32,34-35,41,47,52,63H,14-19,22,24,27-28,30-31H2,1-9H3,(H,62,72)(H,65,73)(H,67,71)/t34?,35?,41-,47+,52-/m1/s1 |
| Chemical Name | [(3R,5S)-1-[(2S)-2-[[2-[2-[2-[2-[[8-(3,5-difluoropyridin-2-yl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] 3-methylsulfonylsulfanylbutan-2-yl carbonate |
| 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: This product requires protection from light (avoid light exposure) during transportation and storage. |
| 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]. Dragovich PS, et, al. Antibody-Mediated Delivery of Chimeric BRD4 Degraders. Part 2: Improvement of In Vitro Antiproliferation Activity and In Vivo Antitumor Efficacy. J Med Chem. 2021 Mar 11;64(5):2576-2607. |
Solubility Data
| Solubility (In Vitro) | DMSO : 200 mg/mL (152.38 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 5 mg/mL (3.81 mM) (saturation unknown) in 10% DMSO + 40% PEG300 +5% Tween-80 + 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 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 | 0.7619 mL | 3.8095 mL | 7.6190 mL | |
| 5 mM | 0.1524 mL | 0.7619 mL | 1.5238 mL | |
| 10 mM | 0.0762 mL | 0.3810 mL | 0.7619 mL |