Physicochemical Properties
| Molecular Formula | C46H53CLN7O11PS |
| Molecular Weight | 978.445090055466 |
| Exact Mass | 977.294 |
| CAS # | 1351456-78-4 |
| PubChem CID | 54755012 |
| Appearance | Off-white to light yellow solid powder |
| LogP | 3.9 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 15 |
| Rotatable Bond Count | 15 |
| Heavy Atom Count | 67 |
| Complexity | 1880 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | ClC1C=CC(=CC=1)C1=C(CN2CCN(C3C=CC(C(NS(C4C=CC(=C(C=4)[N+](=O)[O-])NCC4CCOCC4)(=O)=O)=O)=C(C=3)OC3C=C4C=CN=C4N(COP(=O)(O)O)C=3)CC2)CCC(C)(C)C1 |
| InChi Key | CLQLTQZFOGFNCT-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C46H53ClN7O11PS/c1-46(2)15-11-34(40(26-46)32-3-5-35(47)6-4-32)28-51-17-19-52(20-18-51)36-7-9-39(43(24-36)65-37-23-33-12-16-48-44(33)53(29-37)30-64-66(58,59)60)45(55)50-67(61,62)38-8-10-41(42(25-38)54(56)57)49-27-31-13-21-63-22-14-31/h3-10,12,16,23-25,29,31,49H,11,13-15,17-22,26-28,30H2,1-2H3,(H,50,55)(H2,58,59,60) |
| Chemical Name | [5-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenoxy]pyrrolo[2,3-b]pyridin-7-yl]methyl dihydrogen phosphate |
| 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]. Expanding the Repertoire for "Large Small Molecules": Prodrug ABBV-167 Efficiently Converts to Venetoclax with Reduced Food Effect in Healthy Volunteers. Mol Cancer Ther. 2021 Jun;20(6):999-1008. |
Solubility Data
| Solubility (In Vitro) | DMSO : 100 mg/mL (102.20 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (2.56 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. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 1.0220 mL | 5.1101 mL | 10.2202 mL | |
| 5 mM | 0.2044 mL | 1.0220 mL | 2.0440 mL | |
| 10 mM | 0.1022 mL | 0.5110 mL | 1.0220 mL |