Physicochemical Properties
| Molecular Formula | C29H46N4O7S |
| Molecular Weight | 594.76 |
| Exact Mass | 594.308 |
| CAS # | 1263166-92-2 |
| PubChem CID | 57403826 |
| Appearance | Off-white to light yellow solid powder |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 847.5±65.0 °C at 760 mmHg |
| Flash Point | 466.4±34.3 °C |
| Vapour Pressure | 0.0±3.2 mmHg at 25°C |
| Index of Refraction | 1.574 |
| LogP | 0.85 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 20 |
| Heavy Atom Count | 41 |
| Complexity | 907 |
| Defined Atom Stereocenter Count | 5 |
| SMILES | C1C[C@@H]2[C@@H](C2COC(=O)NCCOCCOCCOCCNC(=O)CCCC[C@H]3[C@@H]4[C@H](CS3)NC(=O)N4)CCC#C1 |
| InChi Key | LZIHJLCCQAFQSO-MSBMMZNKSA-N |
| InChi Code | InChI=1S/C29H46N4O7S/c34-26(10-6-5-9-25-27-24(20-41-25)32-28(35)33-27)30-11-13-37-15-17-39-18-16-38-14-12-31-29(36)40-19-23-21-7-3-1-2-4-8-22(21)23/h21-25,27H,3-20H2,(H,30,34)(H,31,36)(H2,32,33,35)/t21-,22+,23?,24-,25-,27-/m0/s1 |
| Chemical Name | [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate |
| 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
| Targets | Non-cleavable Linker |
| ln Vitro | ADCs are comprised of an antibody to which is attached an ADC cytotoxin through an ADC linker[1]. |
| References |
[1]. Strategies and challenges for the next generation of antibody-drug conjugates. Nat Rev Drug Discov. 2017 May;16(5):315-337. |
Solubility Data
| Solubility (In Vitro) | DMSO: 100 mg/mL (168.14 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (4.20 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 (4.20 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. Solubility in Formulation 3: ≥ 2.5 mg/mL (4.20 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 | 1.6814 mL | 8.4068 mL | 16.8135 mL | |
| 5 mM | 0.3363 mL | 1.6814 mL | 3.3627 mL | |
| 10 mM | 0.1681 mL | 0.8407 mL | 1.6814 mL |