Physicochemical Properties
| Molecular Formula | C44H51BRN3O14P |
| Molecular Weight | 956.765213251114 |
| Exact Mass | 955.229 |
| CAS # | 2344809-82-9 |
| PubChem CID | 138699265 |
| Appearance | White to light yellow solid powder |
| LogP | 2.1 |
| Hydrogen Bond Donor Count | 7 |
| Hydrogen Bond Acceptor Count | 14 |
| Rotatable Bond Count | 16 |
| Heavy Atom Count | 63 |
| Complexity | 1920 |
| Defined Atom Stereocenter Count | 10 |
| SMILES | C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@@H]4[C@]2(O[C@@H](O4)C5=CC=C(C=C5)CC6=CC(=CC=C6)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CBr)C(=O)COP(=O)(O)O)CCC7=CC(=O)C=C[C@]37C)O |
| InChi Key | ZBDBWQXHJRYKRS-YUKZWUOUSA-N |
| InChi Code | InChI=1S/C44H51BrN3O14P/c1-42-15-14-29(49)18-27(42)10-11-30-31-19-35-44(34(51)23-60-63(57,58)59,43(31,2)20-33(50)39(30)42)62-41(61-35)26-8-6-24(7-9-26)16-25-4-3-5-28(17-25)47-40(56)32(12-13-38(54)55)48-37(53)22-46-36(52)21-45/h3-9,14-15,17-18,30-33,35,39,41,50H,10-13,16,19-23H2,1-2H3,(H,46,52)(H,47,56)(H,48,53)(H,54,55)(H2,57,58,59)/t30-,31-,32-,33-,35+,39+,41+,42-,43-,44+/m0/s1 |
| Chemical Name | (4S)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-phosphonooxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-5-oxopentanoic acid |
| 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
| References |
[1]. Anti-cd40 antibody drug conjugates. WO 2019106608 A1. |
Solubility Data
| Solubility (In Vitro) | DMSO : 100 mg/mL (104.52 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 8 mg/mL (8.36 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 80.0 mg/mL clear DMSO stock solution to 400 μL of PEG300 and mix evenly; then add 50 μL of Tween-80 to the above solution and mix evenly; then add 450 μL of 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: 8 mg/mL (8.36 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 80.0 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: ≥ 8 mg/mL (8.36 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 80.0 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 | 1.0452 mL | 5.2259 mL | 10.4518 mL | |
| 5 mM | 0.2090 mL | 1.0452 mL | 2.0904 mL | |
| 10 mM | 0.1045 mL | 0.5226 mL | 1.0452 mL |