Physicochemical Properties
| Molecular Formula | C30H40N6O10 |
| Molecular Weight | 644.682 |
| Exact Mass | 644.28 |
| Elemental Analysis | C, 55.89; H, 6.25; N, 13.04; O, 24.82 |
| CAS # | 870487-10-8 |
| PubChem CID | 75412383 |
| Appearance | White to off-white to be determined |
| LogP | 3.5 |
| Hydrogen Bond Donor Count | 5 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 17 |
| Heavy Atom Count | 46 |
| Complexity | 1040 |
| Defined Atom Stereocenter Count | 2 |
| SMILES | CC(C)[C@@H](C(=O)N[C@@H](CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)COC(=O)OC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)OC(C)(C)C |
| InChi Key | SKWLDDHVHXQPOG-ZEQRLZLVSA-N |
| InChi Code | InChI=1S/C30H40N6O10/c1-18(2)24(35-28(40)46-30(3,4)5)26(38)34-23(7-6-16-32-27(31)39)25(37)33-20-10-8-19(9-11-20)17-44-29(41)45-22-14-12-21(13-15-22)36(42)43/h8-15,18,23-24H,6-7,16-17H2,1-5H3,(H,33,37)(H,34,38)(H,35,40)(H3,31,32,39)/t23-,24-/m0/s1 |
| Chemical Name | tert-Butyl ((S)-3-methyl-1-(((S)-1-((4-((((4-nitrophenoxy)carbonyl)oxy)methyl)phenyl)amino)-1-oxo-5-ureidopentan-2-yl)amino)-1-oxobutan-2-yl)carbamate |
| Synonyms | BocValCitPABPNP Boc Val Cit PAB PNP |
| 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: 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 |
Protease Cleavable Linker Cleavable Linker |
| ln Vitro | ADCs are made up of an antibody and an ADC cytotoxin that are joined together by an ADC linker[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 : ~100 mg/mL (~155.12 mM ） |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (3.23 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in 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 20.8 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 2: ≥ 2.08 mg/mL (3.23 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 20.8 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly. Solubility in Formulation 3: 10% DMSO+ 90% (20% SBE-β-CD in saline): ≥ 2.08 mg/mL (3.23 mM) (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 1.5512 mL | 7.7558 mL | 15.5116 mL | |
| 5 mM | 0.3102 mL | 1.5512 mL | 3.1023 mL | |
| 10 mM | 0.1551 mL | 0.7756 mL | 1.5512 mL |