Physicochemical Properties
| Molecular Formula | C40H53N7O15 |
| Molecular Weight | 871.886730909348 |
| Exact Mass | 871.359 |
| CAS # | 2112738-09-5 |
| PubChem CID | 129009586 |
| Appearance | Light yellow to yellow solid powder |
| LogP | 0.7 |
| Hydrogen Bond Donor Count | 5 |
| Hydrogen Bond Acceptor Count | 15 |
| Rotatable Bond Count | 30 |
| Heavy Atom Count | 62 |
| Complexity | 1480 |
| Defined Atom Stereocenter Count | 2 |
| SMILES | O=C([C@H](C(C)C)NC(CCOCCOCCOCCOCCN1C(C=CC1=O)=O)=O)N[C@H](C(NC1C=CC(COC(=O)OC2C=CC(=CC=2)[N+](=O)[O-])=CC=1)=O)CCCNC(N)=O |
| InChi Key | ZEPYLTPLLQQBNX-IKYOIFQTSA-N |
| InChi Code | InChI=1S/C40H53N7O15/c1-27(2)36(45-33(48)15-18-57-20-22-59-24-25-60-23-21-58-19-17-46-34(49)13-14-35(46)50)38(52)44-32(4-3-16-42-39(41)53)37(51)43-29-7-5-28(6-8-29)26-61-40(54)62-31-11-9-30(10-12-31)47(55)56/h5-14,27,32,36H,3-4,15-26H2,1-2H3,(H,43,51)(H,44,52)(H,45,48)(H3,41,42,53)/t32-,36-/m0/s1 |
| Chemical Name | [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate |
| 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: This product requires protection from light (avoid light exposure) during transportation and storage. |
| 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 | ADC cytotoxins are connected to antibodies through an ADC connector to form ADCs [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 (~114.69 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (2.39 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 (2.39 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. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 1.1469 mL | 5.7347 mL | 11.4693 mL | |
| 5 mM | 0.2294 mL | 1.1469 mL | 2.2939 mL | |
| 10 mM | 0.1147 mL | 0.5735 mL | 1.1469 mL |