Physicochemical Properties
| Molecular Formula | C62H77F2N9O12S4 |
| Molecular Weight | 1306.58469748497 |
| Exact Mass | 1305.454 |
| CAS # | 2417370-90-0 |
| PubChem CID | 162642591 |
| Appearance | White to light yellow solid powder |
| LogP | 8.4 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 19 |
| Rotatable Bond Count | 29 |
| Heavy Atom Count | 89 |
| Complexity | 2730 |
| Defined Atom Stereocenter Count | 3 |
| SMILES | S(C(C)C(C)OC(=O)O[C@H]1CN(C([C@H](C(C)(C)C)NC(CCCCCCCCCCNC(C2=CC3=C(C=C2CS(C)(=O)=O)C2=CN(C)C(C4=C2C(=CN4)CN3C2C(=CC(=CN=2)F)F)=O)=O)=O)=O)[C@H](C(NCC2C=CC(C3=C(C)N=CS3)=CC=2)=O)C1)S(C)(=O)=O |
| InChi Key | RTGMFKZUBIYNLA-TXWUOVCNSA-N |
| InChi Code | InChI=1S/C62H77F2N9O12S4/c1-36-54(86-35-69-36)40-21-19-39(20-22-40)28-68-58(76)50-26-44(85-61(79)84-37(2)38(3)87-89(9,82)83)32-73(50)60(78)55(62(4,5)6)70-51(74)18-16-14-12-10-11-13-15-17-23-65-57(75)45-27-49-46(24-41(45)34-88(8,80)81)47-33-71(7)59(77)53-52(47)42(29-66-53)31-72(49)56-48(64)25-43(63)30-67-56/h19-22,24-25,27,29-30,33,35,37-38,44,50,55,66H,10-18,23,26,28,31-32,34H2,1-9H3,(H,65,75)(H,68,76)(H,70,74)/t37?,38?,44-,50+,55-/m1/s1 |
| Chemical Name | [(3R,5S)-1-[(2S)-2-[11-[[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]undecanoylamino]-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: Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture and light. |
| 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]. 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 : 100 mg/mL (76.54 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: 3.25 mg/mL (2.49 mM) in 10% DMSO + 40% PEG300 + 5% Tween80 + 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 32.5 mg/mL clear DMSO stock solution to 400 μL of PEG300 and mix evenly; then add 50 μL of Tween-80 to the above solution and mix evenly; then add 450 μL of 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: ≥ 3.25 mg/mL (2.49 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 32.5 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 | 0.7654 mL | 3.8268 mL | 7.6535 mL | |
| 5 mM | 0.1531 mL | 0.7654 mL | 1.5307 mL | |
| 10 mM | 0.0765 mL | 0.3827 mL | 0.7654 mL |