Physicochemical Properties
| Molecular Formula | C13H19NO7 |
| Molecular Weight | 301.29246 |
| Exact Mass | 301.116 |
| CAS # | 518044-40-1 |
| PubChem CID | 70980870 |
| Appearance | Colorless to light yellow liquid |
| Density | 1.5±0.1 g/cm3 |
| Boiling Point | 634.2±55.0 °C at 760 mmHg |
| Flash Point | 337.3±31.5 °C |
| Vapour Pressure | 0.0±4.2 mmHg at 25°C |
| Index of Refraction | 1.597 |
| LogP | -1.29 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 12 |
| Heavy Atom Count | 21 |
| Complexity | 376 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | C1=CC(=O)N(C1=O)CCOCCOCCOCCC(=O)O |
| InChi Key | YSFOTVPQFVYTQX-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C13H19NO7/c15-11-1-2-12(16)14(11)4-6-20-8-10-21-9-7-19-5-3-13(17)18/h1-2H,3-10H2,(H,17,18) |
| Chemical Name | 3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoic acid |
| 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 | linker payloads 16 (compound 15) can be synthesized using mal-PEG3-C2-acid (compound 18). DAR1.9 and DAR1.7 are concatenated with Linker payloads 16 and 20[1]. New lymphoid ADCs 23 and 24 are made up of DAG 1.9 and DAG1.7 that are connected to PIKK inhibitors and have linker payloads of 16 and 20, respectively [1]. ADC24 exhibits cytotoxic action with IC50 values of 195 and 202 nM, respectively, against the BT474 and N87 cell lines[1]. ADC23 exhibits cytotoxic action with IC50 values of 286 and 274 nM, respectively, against the BT474 and N87 cell lines[1]. |
| References |
[1]. Novel PIKK inhibitor antibody-drug conjugates: Synthesis and anti-tumor activity.Bioorg Med Chem Lett. 2019 Apr 1;29(7):943-947. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~100 mg/mL (~331.91 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (8.30 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 25.0 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: 2.5 mg/mL (8.30 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 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. Solubility in Formulation 3: ≥ 2.5 mg/mL (8.30 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 25.0 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 | 3.3191 mL | 16.5953 mL | 33.1906 mL | |
| 5 mM | 0.6638 mL | 3.3191 mL | 6.6381 mL | |
| 10 mM | 0.3319 mL | 1.6595 mL | 3.3191 mL |