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Purity: =98.13%
Doxorubicin-SMCC (dox-SMCC); ADR-SMCC) is a doxorubicin analog used as drug-linker conjugate for the synthesis of antibody-drug-conjugates (ADC). In Doxorubicin-SMCC, Doxorubicin is connected to a linker called SMCC (Succinimidyl-4-( N -maleimidomethyl)cyclohexane-1-carboxylate) and thus can be used to prepare doxorubicin-based bioconjugated compounds such as ADCs.
| Targets |
Drug-linker conjugate for ADC; Daunorubicins/Doxorubicins
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|---|---|
| ln Vitro |
ADCs are made up of an antibody and an ADC cytotoxin that are joined together by an ADC linker[1].
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| References | |
| Additional Infomation |
Antibody-drug conjugates (ADCs) are among the fastest-growing drugs in the field of oncology treatment. After half a century of research, the approvals of brentuximab (2011) and trastuzumab (2013) paved the way for ongoing clinical trials evaluating more than 60 other ADC candidates. Limited success with first-generation ADCs (developed in the early 21st century) prompted strategies to bring second-generation ADCs to market. Second-generation ADCs offer higher levels of cytotoxic drug conjugation, lower levels of naked antibody, and more stable drug-antibody linkers. Furthermore, experience accumulated over the past decade is being used in the development of third-generation ADCs. In this review, we will discuss how to select the optimal target antigen and suitable cytotoxic drug; optimize linker design; discover bioorthogonal coupling chemistry; and toxicity issues. The focus of antibody-drug conjugate (ADC) research is on selecting and modifying antibodies for site-specific drug conjugation, which will lead to greater homogeneity and stability, as well as exploring new coupling chemistry and mechanisms of action.
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| Molecular Formula |
C39H42N2O14
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|---|---|
| Molecular Weight |
762.755792140961
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| Exact Mass |
762.263
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| Elemental Analysis |
C, 61.41; H, 5.55; N, 3.67; O, 29.37
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| CAS # |
400647-59-8
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| PubChem CID |
11491172
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| Appearance |
Orange to red solid powder
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| LogP |
2.2
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| Hydrogen Bond Donor Count |
6
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| Hydrogen Bond Acceptor Count |
14
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| Rotatable Bond Count |
9
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| Heavy Atom Count |
55
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| Complexity |
1560
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| Defined Atom Stereocenter Count |
6
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| SMILES |
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)NC(=O)C6CCC(CC6)CN7C(=O)C=CC7=O)O
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| InChi Key |
OTQOQHVWNBKSGU-SAJDXUNTSA-N
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| InChi Code |
InChI=1S/C39H42N2O14/c1-17-33(46)22(40-38(51)19-8-6-18(7-9-19)15-41-26(44)10-11-27(41)45)12-28(54-17)55-24-14-39(52,25(43)16-42)13-21-30(24)37(50)32-31(35(21)48)34(47)20-4-3-5-23(53-2)29(20)36(32)49/h3-5,10-11,17-19,22,24,28,33,42,46,48,50,52H,6-9,12-16H2,1-2H3,(H,40,51)/t17-,18?,19?,22-,24-,28-,33+,39-/m0/s1
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| Chemical Name |
4-((2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)methyl)-N-((2S,3S,4S,6R)-3-hydroxy-2-methyl-6-(((1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl)oxy)tetrahydro-2H-pyran-4-yl)cyclohexanecarboxamide
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| Synonyms |
Dox-SMCC; Doxo-SMCC; ADR-SMCC; Doxorubicin-SMCC; Doxorubicin-SMCC; ADR-SMCC; Dox-SMCC; Doxo-SMCC.
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| HS Tariff Code |
2934.99.9001
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| 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)
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| Solubility (In Vitro) |
DMSO : ~62.5 mg/mL (~81.94 mM）
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: 2.08 mg/mL (2.73 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 20.8 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: 2.08 mg/mL (2.73 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 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. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 1.3110 mL | 6.5551 mL | 13.1103 mL | |
| 5 mM | 0.2622 mL | 1.3110 mL | 2.6221 mL | |
| 10 mM | 0.1311 mL | 0.6555 mL | 1.3110 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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