Physicochemical Properties
| Molecular Formula | C38H59CLN4O9S |
| Molecular Weight | 783.414469003677 |
| Exact Mass | 782.369 |
| CAS # | 1799506-06-1 |
| PubChem CID | 134694955 |
| Appearance | Viscous Liquid |
| LogP | 3.6 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 11 |
| Rotatable Bond Count | 27 |
| Heavy Atom Count | 53 |
| Complexity | 1050 |
| Defined Atom Stereocenter Count | 3 |
| SMILES | C(N1C[C@H](O)C[C@H]1C(=O)NCC1C=CC(C2=C(C)N=CS2)=CC=1)(=O)[C@H](C(C)(C)C)NC(=O)COCCOCCOCCOCCOCCCCCCCl |
| InChi Key | ADYHVGXLTSRLTE-MEEYNGGZSA-N |
| InChi Code | InChI=1S/C38H59ClN4O9S/c1-28-34(53-27-41-28)30-11-9-29(10-12-30)24-40-36(46)32-23-31(44)25-43(32)37(47)35(38(2,3)4)42-33(45)26-52-22-21-51-20-19-50-18-17-49-16-15-48-14-8-6-5-7-13-39/h9-12,27,31-32,35,44H,5-8,13-26H2,1-4H3,(H,40,46)(H,42,45)/t31-,32+,35-/m1/s1 |
| Chemical Name | (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]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 Note: (1). This product requires protection from light (avoid light exposure) during transportation and storage.(2). 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
| ln Vitro | After a 24-hour treatment with VH032-PEG5-C6-Cl, GFP-Halotag7 degrades by approximately 70% at 2.5 μM[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 : ~270 mg/mL (~344.65 mM) Ethanol : ~100 mg/mL (~127.65 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 5 mg/mL (6.38 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 50.0 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. Solubility in Formulation 2: ≥ 5 mg/mL (6.38 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 50.0 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. Solubility in Formulation 3: ≥ 5 mg/mL (6.38 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 50.0 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 | 1.2765 mL | 6.3824 mL | 12.7647 mL | |
| 5 mM | 0.2553 mL | 1.2765 mL | 2.5529 mL | |
| 10 mM | 0.1276 mL | 0.6382 mL | 1.2765 mL |