Physicochemical Properties
| Molecular Formula | C50H62CLN9O8S2 |
| Molecular Weight | 1016.66578817368 |
| Exact Mass | 1015.385 |
| CAS # | 2409538-70-9 |
| PubChem CID | 146673078 |
| Appearance | White to off-white solid powder |
| LogP | 5.4 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 14 |
| Rotatable Bond Count | 21 |
| Heavy Atom Count | 70 |
| Complexity | 1790 |
| Defined Atom Stereocenter Count | 5 |
| SMILES | ClC1C=CC(=CC=1)C1C2C(C)=C(C)SC=2N2C(C)=NN=C2[C@H](CC(NCCOCCOCCOCC(N[C@H](C(N2C[C@@H](C[C@H]2C(N[C@@H](C)C2C=CC(C3=C(C)N=CS3)=CC=2)=O)O)=O)C(C)(C)C)=O)=O)N=1 |
| InChi Key | SLPWRCRRHVRNRM-BEGQQDOQSA-N |
| InChi Code | InChI=1S/C50H62ClN9O8S2/c1-28-31(4)70-49-42(28)43(34-13-15-36(51)16-14-34)55-38(46-58-57-32(5)60(46)49)24-40(62)52-17-18-66-19-20-67-21-22-68-26-41(63)56-45(50(6,7)8)48(65)59-25-37(61)23-39(59)47(64)54-29(2)33-9-11-35(12-10-33)44-30(3)53-27-69-44/h9-16,27,29,37-39,45,61H,17-26H2,1-8H3,(H,52,62)(H,54,64)(H,56,63)/t29-,37+,38-,39-,45+/m0/s1 |
| Chemical Name | (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide |
| 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 | BRD4 is degraded in cells by PROTAC BRD4 Degrader-5 (Compound 1; 5-100 nM; 4 hours; MCF-7, MDA-MB-231, SK-BR-3, and BT-474 cells) treatment [1]. |
| Cell Assay |
Western Blot Analysis[1] Cell Types: MCF-7, MDA-MB-231, SK-BR-3 and BT-474 Cell Tested Concentrations: 5 nM, 10 nM, 50 nM, 100 nM Incubation Duration: 4 hrs (hours) Experimental Results: Degradation Expression of BRD4 in MCF-7, MDA-MB-231, SK-BR-3 and BT-474 cells. |
| References |
[1]. Antibody-PROTAC Conjugates Enable HER2-Dependent Targeted Protein Degradation of BRD4. ACS Chem Biol. 2020 Jun 19;15(6):1306-1312. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~145 mg/mL (~142.62 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 7.25 mg/mL (7.13 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 72.5 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: 7.25 mg/mL (7.13 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 72.5 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: ≥ 7.25 mg/mL (7.13 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 72.5 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 | 0.9836 mL | 4.9180 mL | 9.8360 mL | |
| 5 mM | 0.1967 mL | 0.9836 mL | 1.9672 mL | |
| 10 mM | 0.0984 mL | 0.4918 mL | 0.9836 mL |