Physicochemical Properties
| Molecular Formula | C73H92FN9O20 |
| Molecular Weight | 1434.55830383301 |
| Exact Mass | 1433.644 |
| CAS # | 2679821-44-2 |
| Related CAS # | Mal-PEG8-Phe-Lys-PAB-Exatecan TFA |
| PubChem CID | 165437243 |
| Appearance | Typically exists as solid at room temperature |
| LogP | -0.1 |
| Hydrogen Bond Donor Count | 7 |
| Hydrogen Bond Acceptor Count | 23 |
| Rotatable Bond Count | 46 |
| Heavy Atom Count | 103 |
| Complexity | 2890 |
| Defined Atom Stereocenter Count | 4 |
| SMILES | FC1=CC2=C3C(=C1C)CC[C@@H](C3=C1C(C3=CC4[C@](C(=O)OCC=4C(N3C1)=O)(CC)O)=N2)NC(=O)OCC1C=CC(=CC=1)NC([C@H](CCCCN)NC([C@H](CC1C=CC=CC=1)NC(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(CCN1C(C=CC1=O)=O)=O)=O)=O)=O |
| InChi Key | QTWLWMWXCBYFMN-IOAOLUGKSA-N |
| InChi Code | InChI=1S/C73H92FN9O20/c1-3-73(93)54-42-60-67-52(44-83(60)70(90)53(54)46-102-71(73)91)66-56(17-16-51-47(2)55(74)43-58(79-67)65(51)66)81-72(92)103-45-49-12-14-50(15-13-49)77-68(88)57(11-7-8-22-75)80-69(89)59(41-48-9-5-4-6-10-48)78-62(85)21-25-94-27-29-96-31-33-98-35-37-100-39-40-101-38-36-99-34-32-97-30-28-95-26-23-76-61(84)20-24-82-63(86)18-19-64(82)87/h4-6,9-10,12-15,18-19,42-43,56-57,59,93H,3,7-8,11,16-17,20-41,44-46,75H2,1-2H3,(H,76,84)(H,77,88)(H,78,85)(H,80,89)(H,81,92)/t56-,57-,59-,73-/m0/s1 |
| Chemical Name | [4-[[(2S)-6-amino-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate |
| Synonyms | Mal-PEG8-Phe-Lys-PAB-Exatecan; 2679821-44-2; |
| 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 | Topoisomerase |
| References |
[1]. Manel KRAIEM. Treatment of cancer. Patent WO2021151984A1. |
Solubility Data
| Solubility (In Vitro) | DMSO : 180 mg/mL (125.47 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: 4.5 mg/mL (3.14 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 45.0 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: 4.5 mg/mL (3.14 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 45.0 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: ≥ 4.5 mg/mL (3.14 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 45.0 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 | 0.6971 mL | 3.4854 mL | 6.9708 mL | |
| 5 mM | 0.1394 mL | 0.6971 mL | 1.3942 mL | |
| 10 mM | 0.0697 mL | 0.3485 mL | 0.6971 mL |