Physicochemical Properties
| Molecular Formula | C39H48N8O9 |
| Molecular Weight | 772.85 |
| Exact Mass | 772.354 |
| CAS # | 2647914-09-6 |
| PubChem CID | 125373407 |
| Appearance | White to off-white solid powder |
| LogP | 1.3 |
| Hydrogen Bond Donor Count | 9 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 20 |
| Heavy Atom Count | 56 |
| Complexity | 1340 |
| Defined Atom Stereocenter Count | 2 |
| SMILES | CC(C)[C@@H](C(=O)N[C@@H](CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)CO)NC(=O)CNC(=O)CNC(=O)CNC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24 |
| InChi Key | ANTAWRUQHZQAGZ-ZJJOJAIXSA-N |
| InChi Code | InChI=1S/C39H48N8O9/c1-23(2)35(37(53)46-31(12-7-17-41-38(40)54)36(52)45-25-15-13-24(21-48)14-16-25)47-34(51)20-43-32(49)18-42-33(50)19-44-39(55)56-22-30-28-10-5-3-8-26(28)27-9-4-6-11-29(27)30/h3-6,8-11,13-16,23,30-31,35,48H,7,12,17-22H2,1-2H3,(H,42,50)(H,43,49)(H,44,55)(H,45,52)(H,46,53)(H,47,51)(H3,40,41,54)/t31-,35-/m0/s1 |
| Chemical Name | 9H-fluoren-9-ylmethyl N-[2-[[2-[[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]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 Note: 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
| Targets | Protease Cleavable Linker Cleavable Linker |
| ln Vitro | ADCs are comprised of an antibody to which is attached an ADC cytotoxin through an ADC linker[1]. |
| References | [1]. Beck A, et al. 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 (129.39 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: 2.5 mg/mL (3.23 mM) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), suspension solution; with sonication. 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 (3.23 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 (3.23 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 | 1.2939 mL | 6.4696 mL | 12.9391 mL | |
| 5 mM | 0.2588 mL | 1.2939 mL | 2.5878 mL | |
| 10 mM | 0.1294 mL | 0.6470 mL | 1.2939 mL |