Physicochemical Properties
| Molecular Formula | C65H76CLF3N8O12S3 |
| Molecular Weight | 1349.98856258392 |
| Exact Mass | 1348.438 |
| CAS # | 2365172-19-4 |
| PubChem CID | 139331521 |
| Appearance | Light yellow to yellow solid powder |
| LogP | 9.9 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 21 |
| Rotatable Bond Count | 30 |
| Heavy Atom Count | 92 |
| Complexity | 2730 |
| Defined Atom Stereocenter Count | 1 |
| SMILES | ClC1C=CC(=CC=1)C1CCC(C)(C)CC=1CN1CCN(C2C=CC(C(NS(C3C=CC(=C(C=3)S(C(F)(F)F)(=O)=O)N[C@@H](CSC3C=CC=CC=3)CCN(C)CCOCCOCCOCCNC3=CC=CC4C(N(C(C=43)=O)C3C(NC(CC3)=O)=O)=O)(=O)=O)=O)=CC=2)CC1 |
| InChi Key | RTASGZOITGGVPZ-YJUSKGKKSA-N |
| InChi Code | InChI=1S/C65H76ClF3N8O12S3/c1-64(2)26-24-52(44-12-16-47(66)17-13-44)46(41-64)42-75-29-31-76(32-30-75)49-18-14-45(15-19-49)60(79)73-92(85,86)51-20-21-54(57(40-51)91(83,84)65(67,68)69)71-48(43-90-50-8-5-4-6-9-50)25-28-74(3)33-35-88-37-39-89-38-36-87-34-27-70-55-11-7-10-53-59(55)63(82)77(62(53)81)56-22-23-58(78)72-61(56)80/h4-21,40,48,56,70-71H,22-39,41-43H2,1-3H3,(H,73,79)(H,72,78,80)/t48-,56?/m1/s1 |
| Chemical Name | 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide |
| 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. |
| 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
| Targets | Bcl-xL 2.5 nM (DC50) Cereblon |
| ln Vitro | After 48 hours of treatment with IC50s of 10.1, 41.8, 25.3, and 1217 nM, respectively, XZ739 (0.001-10 μM; 48 hours) significantly decreases platelets in T-ALL MOLT-4, B-ALL RS4, SCLC 11, and NCI-H146 cells. XZ739 has a selectivity for MOLT-4 cells that is more than 100 times higher than human platelets [1]. BCL-XL degradation is induced in MOLT-4 cells by XZ739 (1.2-300 nM; 16 hours) [1]. Within two hours of XZ739 treatment, MOLT-4 exhibits rapid BCL-XL degradation driven by XZ739; eight hours later, 100 nM XZ739 had degraded over 96% of BCL-XL [1]. After a 48-hour incubation period, the MOLT-4 cells and platelets showed IC50 values of 10.1 nM and 1217 nM, respectively. |
| Cell Assay |
Western Blot Analysis[1] Cell Types: MOLT-4 cells Tested Concentrations: 1.2, 3.7, 11, 33, 100, 300 nM Incubation Duration: 16 hrs (hours) Experimental Results: Dose-dependently induced BCL-XL degradation. |
| References |
[1]. Discovery of PROTAC BCL-X L Degraders as Potent Anticancer Agents With Low On-Target Platelet Toxicity. Eur J Med Chem. 2020 Apr 15;192:112186. |
Solubility Data
| Solubility (In Vitro) | DMSO : 20 mg/mL (14.81 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: 2 mg/mL (1.48 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 20.0 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 | 0.7407 mL | 3.7037 mL | 7.4075 mL | |
| 5 mM | 0.1481 mL | 0.7407 mL | 1.4815 mL | |
| 10 mM | 0.0741 mL | 0.3704 mL | 0.7407 mL |