| Size | Price | Stock | Qty |
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| 5mg |
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| 10mg |
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| Other Sizes |
| Targets |
(S)‑p‑SCN‑Bn‑DOTA does not target a biological receptor directly; rather, the DOTA cage chelates radiometals (e.g., ⁹⁰Y, ¹⁷⁷Lu, ⁶⁸Ga) with high thermodynamic stability, while the isothiocyanate group reacts with lysine ε‑amines on biomolecules to form stable thiourea linkages. This conjugation strategy maintains the biological activity of the antibody or peptide after labeling.
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| ln Vitro |
In vitro, (S)‑p‑SCN‑Bn‑DOTA is used to label antibodies for radioimmunotherapy. The chelator (10 mM in DMSO) is added to antibody (5 mg/mL in 0.1 M NaHCO3, pH 9.0) at a 10:1 molar ratio and incubated at 25 degC for 2 h. The conjugate is purified by size‑exclusion chromatography, and the chelator‑to‑antibody ratio (1-4:1) is determined by MALDI‑TOF. The labeled antibody retains >80% immunoreactivity as measured by ELISA.
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| ln Vivo |
The DOTA‑antibody conjugate is radiolabeled (e.g., with ¹⁷⁷LuCl3, 15 microL, 1 mCi) in 0.2 M NH4OAc (pH 5.5) at 40 degC for 30 min. The radiochemical purity (>95%) is confirmed by ITLC (0.1 M citrate, pH 5, as mobile phase). For in vivo studies, the radiolabeled conjugate (50-100 microL, 10-20 MBq) is injected intravenously into tumor‑bearing mice. Biodistribution is assessed by PET/CT imaging and ex vivo gamma counting. High tumor uptake (10‑20 %ID/g) with low bone uptake (indicating minimal transchelation) is observed.
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| Enzyme Assay |
A chelation efficiency test: (S)‑p‑SCN‑Bn‑DOTA (10 microM) is incubated with a solution of ⁹⁰YCl3 (5 microM) in 0.1 M NH4OAc (pH 6.0) at 37 degC for 1 h. The reaction mixture is analyzed by HPLC with a radiometric detector. The percentage of ⁹⁰Y bound to the chelator is calculated from the area of the ⁹⁰Y‑DOTA peak relative to free ⁹⁰Y. Complexation efficiency typically exceeds 98% under optimized conditions.
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| Cell Assay |
No direct cell‑based assays are performed with the chelator alone. The ¹⁷⁷Lu‑labeled antibody‑DOTA conjugate is incubated with target‑positive cancer cells (e.g., HER2‑positive SK‑BR‑3, 1×10⁶ cells) at 37 degC for 4 h. Cell‑associated radioactivity is measured in a gamma counter. Specific binding is confirmed by blocking with a 100‑fold excess of unlabeled antibody. Internalization rates are measured by acid stripping (0.2 M glycine, 0.15 M NaCl, pH 2.8).
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| Animal Protocol |
In a mouse xenograft model, ¹⁷⁷Lu‑labeled DOTA‑trastuzumab (150 microCi, 10 microg) is injected intravenously via tail vein. Serial SPECT/CT images are acquired at 1, 24, 48, and 96 h. At the final time point, organs are harvested and counted in a gamma counter. Tumor uptake peaks at 48 h (15‑25 %ID/g) and is stable out to 96 h. The radiolabeled conjugate shows high stability with negligible bone uptake (<1 %ID/g).
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| ADME/Pharmacokinetics |
DOTA conjugates are stable in vivo and exhibit a biphasic plasma clearance: a rapid alpha‑phase (t1/2alpha ≈ 1 h) and a slow beta‑phase (t1/2beta ≈ 50-100 h) for antibodies due to their large size. The radiolabeled antibody‑DOTA conjugate is cleared via the reticuloendothelial system and hepatobiliary pathway, with urinary excretion of small fragments. The chelator itself has no inherent PK properties.
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| Toxicity/Toxicokinetics |
(S)‑p‑SCN‑Bn‑DOTA is a laboratory reagent, not a drug. Toxicology studies on the chelator alone are not available. However, the DOTA ligand itself has low intrinsic toxicity (LD₅0 > 1000 mg/kg in mice). The primary safety concern is the potential for metal transchelation, which is minimal due to the high stability of DOTA metal complexes. As an isothiocyanate, (S)‑p‑SCN‑Bn‑DOTA is a potential respiratory irritant and should be handled in a fume hood with PPE.
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| Additional Infomation |
(S)‑p‑SCN‑Bn‑DOTA is not an approved drug. It is a research‑only bifunctional chelator used to generate site‑specifically labeled DOTA‑conjugates for PET imaging (⁶⁸Ga, ⁶⁴Cu) and radioimmunotherapy (⁹⁰Y, ¹⁷⁷Lu). It is widely employed in preclinical cancer research, particularly for radiolabeling monoclonal antibodies and peptides. The stereospecific (S) configuration enhances conjugation efficiency and chelator stability compared to the racemic mixture.
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| Molecular Formula |
C24H33N5O8S
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|---|---|
| Molecular Weight |
551.61
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| Exact Mass |
551.205
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| CAS # |
1020407-41-3
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| PubChem CID |
76968225
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| Appearance |
White to off-white solid powder
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| Hydrogen Bond Donor Count |
4
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| Hydrogen Bond Acceptor Count |
14
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| Rotatable Bond Count |
11
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| Heavy Atom Count |
38
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| Complexity |
863
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| Defined Atom Stereocenter Count |
1
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| SMILES |
C1CN(CCN([C@H](CN(CCN1CC(=O)O)CC(=O)O)CC2=CC=C(C=C2)N=C=S)CC(=O)O)CC(=O)O
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| InChi Key |
UDOPJKHABYSVIX-FQEVSTJZSA-N
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| InChi Code |
InChI=1S/C24H33N5O8S/c30-21(31)13-26-5-6-27(14-22(32)33)9-10-29(16-24(36)37)20(12-28(8-7-26)15-23(34)35)11-18-1-3-19(4-2-18)25-17-38/h1-4,20H,5-16H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37)/t20-/m0/s1
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| Chemical Name |
2-[(6S)-4,7,10-tris(carboxymethyl)-6-[(4-isothiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
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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) |
May dissolve in DMSO (in most cases), if not, try other solvents such as H2O, Ethanol, or DMF with a minute amount of products to avoid loss of samples
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| Solubility (In Vivo) |
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples.
Injection Formulations
Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline)(e.g. IP/IV/IM/SC) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). View More
Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] Oral Formulations
Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). View More
Oral Formulation 3: Dissolved in PEG400 (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 1.8129 mL | 9.0644 mL | 18.1288 mL | |
| 5 mM | 0.3626 mL | 1.8129 mL | 3.6258 mL | |
| 10 mM | 0.1813 mL | 0.9064 mL | 1.8129 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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