Physicochemical Properties
| Molecular Formula | C57H65FN10O15 |
| Molecular Weight | 1149.18241763115 |
| Exact Mass | 1148.461 |
| CAS # | 1599439-54-9 |
| PubChem CID | 118305302 |
| Appearance | White to off-white solid powder |
| LogP | -2.2 |
| Hydrogen Bond Donor Count | 8 |
| Hydrogen Bond Acceptor Count | 17 |
| Rotatable Bond Count | 28 |
| Heavy Atom Count | 83 |
| Complexity | 2570 |
| Defined Atom Stereocenter Count | 3 |
| SMILES | CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C5[C@H](CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)NC(=O)CCCNC(=O)CNC(=O)[C@H](CC7=CC=CC=C7)NC(=O)CNC(=O)CNC(=O)CCOCCOCCNC(=O)CCN8C(=O)C=CC8=O)O |
| InChi Key | ZBYJQVQMEUURFL-APCOEFGTSA-N |
| InChi Code | InChI=1S/C57H65FN10O15/c1-3-57(80)37-25-42-53-35(30-68(42)55(78)36(37)31-83-56(57)79)52-39(12-11-34-32(2)38(58)26-40(66-53)51(34)52)64-45(71)10-7-17-59-46(72)28-63-54(77)41(24-33-8-5-4-6-9-33)65-48(74)29-62-47(73)27-61-44(70)16-20-81-22-23-82-21-18-60-43(69)15-19-67-49(75)13-14-50(67)76/h4-6,8-9,13-14,25-26,39,41,80H,3,7,10-12,15-24,27-31H2,1-2H3,(H,59,72)(H,60,69)(H,61,70)(H,62,73)(H,63,77)(H,64,71)(H,65,74)/t39-,41-,57-/m0/s1 |
| Chemical Name | 4-[[2-[[(2S)-2-[[2-[[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-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]butanamide |
| Synonyms | Mal-PEG2-Gly-Gly-Phe-Gly-Exatecan; 1599439-54-9; SCHEMBL17003740; EX-A11846; HY-153795; CS-0864288; 4-[[2-[[(2S)-2-[[2-[[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-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]butanamide |
| 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: (1). This product requires protection from light (avoid light exposure) during transportation and storage.(2). 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 | Topoisomerase; Camptothecins |
| References |
[1]. Preparation of antibody-drug conjugates for cancer therapy. Patent WO2014057687. |
Solubility Data
| Solubility (In Vitro) | DMSO : 100 mg/mL (87.02 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (2.18 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 (2.18 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 | 0.8702 mL | 4.3509 mL | 8.7019 mL | |
| 5 mM | 0.1740 mL | 0.8702 mL | 1.7404 mL | |
| 10 mM | 0.0870 mL | 0.4351 mL | 0.8702 mL |