Physicochemical Properties
| Molecular Formula | C51H58N8O13 |
| Molecular Weight | 991.05203294754 |
| Exact Mass | 990.412 |
| CAS # | 1801838-28-7 |
| PubChem CID | 146160908 |
| Appearance | Light yellow to yellow solid powder |
| LogP | 2.9 |
| Hydrogen Bond Donor Count | 6 |
| Hydrogen Bond Acceptor Count | 14 |
| Rotatable Bond Count | 23 |
| Heavy Atom Count | 72 |
| Complexity | 2190 |
| Defined Atom Stereocenter Count | 3 |
| SMILES | O1C([C@](CC)(C2C=C3C4C(=C(CC)C5C=C(C=CC=5N=4)O)CN3C(C=2C1)=O)OC(=O)OCC1C=CC(=CC=1)NC([C@H](CCCNC(N)=O)NC([C@H](C(C)C)NC(CCCCCN1C(C=CC1=O)=O)=O)=O)=O)=O |
| InChi Key | CNDJKXYZKSJFNL-XLPKKHSNSA-N |
| InChi Code | InChI=1S/C51H58N8O13/c1-5-32-33-23-31(60)17-18-37(33)55-44-34(32)25-59-39(44)24-36-35(47(59)66)27-70-48(67)51(36,6-2)72-50(69)71-26-29-13-15-30(16-14-29)54-45(64)38(11-10-21-53-49(52)68)56-46(65)43(28(3)4)57-40(61)12-8-7-9-22-58-41(62)19-20-42(58)63/h13-20,23-24,28,38,43,60H,5-12,21-22,25-27H2,1-4H3,(H,54,64)(H,56,65)(H,57,61)(H3,52,53,68)/t38-,43-,51-/m0/s1 |
| Chemical Name | [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl [(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 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: (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
| ln Vitro | ADC is made up of an antibody and an ADC linker that connects the ADC cytotoxin [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 : 28.57 mg/mL (28.83 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: 2.86 mg/mL (2.89 mM) in 10% DMSO + 40% PEG300 +5% Tween-80 + 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 28.6 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. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 1.0090 mL | 5.0452 mL | 10.0903 mL | |
| 5 mM | 0.2018 mL | 1.0090 mL | 2.0181 mL | |
| 10 mM | 0.1009 mL | 0.5045 mL | 1.0090 mL |