Physicochemical Properties
| Molecular Formula | C29H32N4O4S |
| Molecular Weight | 532.653785705566 |
| Exact Mass | 532.214 |
| Elemental Analysis | C, 65.39; H, 6.06; N, 10.52; O, 12.01; S, 6.02 |
| CAS # | 1448188-57-5 |
| Related CAS # | 1448188-57-5 |
| PubChem CID | 71667162 |
| Appearance | White to off-white solid powder |
| LogP | 3.3 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 7 |
| Heavy Atom Count | 38 |
| Complexity | 879 |
| 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)N4CC5=CC=CC=C5C4=O)O |
| InChi Key | HEDFFPYRFJKXQP-VJTSUQJLSA-N |
| InChi Code | InChI=1S/C29H32N4O4S/c1-17(2)25(33-14-21-6-4-5-7-23(21)28(33)36)29(37)32-15-22(34)12-24(32)27(35)30-13-19-8-10-20(11-9-19)26-18(3)31-16-38-26/h4-11,16-17,22,24-25,34H,12-15H2,1-3H3,(H,30,35)/t22-,24+,25+/m1/s1 |
| Chemical Name | (2S,4R)-4-Hydroxy-1-((S)-3-methyl-2-(1-oxoisoindolin-2-yl)butanoyl)-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide |
| Synonyms | VL-285; VL 285; VL285 |
| HS Tariff Code | 2934.99.03.00 |
| 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
| Targets | VHL |
| ln Vitro | The ability of HaloPROTAC3 to cause GFP-HaloTag7 degradation is lessened when VL285 is treated[1]. |
| References |
[1]. HaloPROTACS: Use of Small Molecule PROTACs to Induce Degradation of HaloTag Fusion Proteins. ACS Chem Biol. 2015 Aug 21;10(8):1831-7. |
Solubility Data
| Solubility (In Vitro) |
DMSO : 100 mg/mL ( 187.74 mM ) Ethanol : 50 mg/mL |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (3.91 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 20.8 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: ≥ 2.08 mg/mL (3.91 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 20.8 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: ≥ 2.08 mg/mL (3.91 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 20.8 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 | 1.8774 mL | 9.3870 mL | 18.7741 mL | |
| 5 mM | 0.3755 mL | 1.8774 mL | 3.7548 mL | |
| 10 mM | 0.1877 mL | 0.9387 mL | 1.8774 mL |