Physicochemical Properties
| Molecular Formula | C69H99N7O15 |
| Molecular Weight | 1266.56227993965 |
| Exact Mass | 1265.719 |
| CAS # | 2360411-65-8 |
| PubChem CID | 146681201 |
| Appearance | White to off-white solid powder |
| LogP | 5.5 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 15 |
| Rotatable Bond Count | 39 |
| Heavy Atom Count | 91 |
| Complexity | 2360 |
| Defined Atom Stereocenter Count | 9 |
| SMILES | O(C)[C@H]([C@H](C(N[C@H](C(=O)O)CC1C=CC=CC=1)=O)C)[C@@H]1CCCN1C(C[C@H]([C@H]([C@@H](C)CC)N(C)C([C@H](C(C)C)NC([C@H](C(C)C)N(C(CCOCCOCCOCCOCCNC(CCC(N1C2C=CC=CC=2C#CC2C=CC=CC=2C1)=O)=O)=O)C)=O)=O)OC)=O |
| InChi Key | RBWQPQSLVDNXHD-KAHYCXMTSA-N |
| InChi Code | InChI=1S/C69H99N7O15/c1-12-48(6)64(57(86-10)44-61(80)75-34-20-27-56(75)65(87-11)49(7)66(81)71-54(69(84)85)43-50-21-14-13-15-22-50)74(9)68(83)62(46(2)3)72-67(82)63(47(4)5)73(8)59(78)32-35-88-37-39-90-41-42-91-40-38-89-36-33-70-58(77)30-31-60(79)76-45-53-25-17-16-23-51(53)28-29-52-24-18-19-26-55(52)76/h13-19,21-26,46-49,54,56-57,62-65H,12,20,27,30-45H2,1-11H3,(H,70,77)(H,71,81)(H,72,82)(H,84,85)/t48-,49+,54-,56-,57+,62-,63-,64-,65+/m0/s1 |
| Chemical Name | (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid |
| Synonyms | DBCO-PEG4-MMAF; AKOS040757581; MS-32082; CS-0119531 |
| 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 is not stable in solution, please use freshly prepared working solution for optimal results. |
| 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 | Auristatin |
Solubility Data
| Solubility (In Vitro) | DMSO : ~200 mg/mL (~157.91 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: 5 mg/mL (3.95 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 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 (3.95 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 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 (3.95 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 | 0.7895 mL | 3.9477 mL | 7.8954 mL | |
| 5 mM | 0.1579 mL | 0.7895 mL | 1.5791 mL | |
| 10 mM | 0.0790 mL | 0.3948 mL | 0.7895 mL |