| Size | Price | Stock | Qty |
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| 10mg |
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| 25mg |
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| 50mg |
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| 100mg |
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| 250mg |
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| Other Sizes |
| Targets |
CXCL12/CXCR4 ( IC50 = 2.1 nM ); HIV-1 (X4) ( IC50 = 14.2 nM ); HIV-1 (X4) ( IC50 = 19 nM )
IT1t dihydrochloride's primary target is the chemokine receptor CXCR4. It acts as a potent antagonist, inhibiting the binding of its natural ligand, CXCL12. By blocking this interaction, it modulates cell signaling pathways involved in cell migration, proliferation, and survival. |
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| ln Vitro |
The CXCR4 plays a role in cancer metastasis, chemotaxis, and acts as a coreceptor for T-tropic HIV-1 viral entry. IT1t is a small isothiourea derivative that resembles a drug. With an IC50 of 2.1 nM, IT1t exhibits very strong and dose-dependent inhibition of the CXCL12/CXCR4 interaction. IT1t likewise inhibits this calcium flux, with an IC50 of 23.1[1]. IT1t exhibits a strong electron density in the binding cavities of the two CXCR4 homodimer subunits. Only the extracellular side of helices V and VI is where monomers in dimers of CXCR4 bound to IT1t interact; the intracellular regions are separated by at least 4 Å, which is likely filled with lipids. Many of the receptor-ligand contacts in the co-crystal structures shown, such as the acidic Asp187, Glu2887.39, and Asp972.63, are critical for CXCL12 binding. The IT1t compound and CVX15 peptide have both been identified as competitive inhibitors of CXCL12. It's possible that the IT1t binding site points to this domain's main anchor region[2].
In vitro, IT1t dihydrochloride is a potent CXCR4 antagonist. Its activity is characterized by its IC50 of 2.1 nM for inhibiting the CXCL12/CXCR4 interaction. |
| ln Vivo |
IT1t inhibits the zebrafish xenograft model's ability to form TNBC early metastases. Similar to IT1t, the antagonist CXCR4 effectively reduces tumor cell invasion at the metastatic site (Fig. 7B)[3].
Specific in vivo activity data for IT1t dihydrochloride is not detailed in the provided search results. As a CXCR4 antagonist, it has potential applications in antiviral research and drug development. |
| Enzyme Assay |
The in vitro activity of IT1t dihydrochloride is typically assessed using cell-based binding or functional assays. Cells expressing CXCR4 are incubated with a labeled CXCL12 ligand in the presence of varying concentrations of IT1t dihydrochloride. The inhibition of ligand binding is measured to determine the IC50.
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| Cell Assay |
For two hours, serial dilutions of IT1t (0.001, 0.01, 0.1, 1, 10, 100, and 1000 μM) are incubated with Jurkat cells at room temperature. Since these cell types are used in assays for HIV activity that can last up to ten days, the cytotoxicity of IT1t is also assessed at 37°C over a longer duration in MT-4 cells and PHA-stimulated PBMCs (ten day incubation). A kit is used to assess viability and evaluate cytotoxicity under a microscope[1].
For cellular assays, cells expressing CXCR4 are used. Cells are treated with various concentrations of IT1t dihydrochloride, and the inhibition of CXCL12-induced signaling (e.g., calcium flux, cell migration) is measured. |
| Animal Protocol |
In vivo studies for IT1t dihydrochloride are not described in the provided search results. As a research compound, its effects are primarily studied in vitro and in cellular models to investigate the role of CXCR4 in various biological and pathological processes.
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| ADME/Pharmacokinetics |
IT1t dihydrochloride has a molecular weight of 479.57 g/mol and a molecular formula of C21H36Cl2N4S2. It is soluble in DMSO at ≥30 mg/mL and in ethanol at 100 mM.
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| Toxicity/Toxicokinetics |
Specific toxicity data for IT1t dihydrochloride is not available in the provided search results. As a research chemical, standard laboratory safety precautions should be followed when handling the compound. Its safety profile has not been fully established.
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| References |
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| Additional Infomation |
IT1t dihydrochloride is a research compound used to study the role of CXCR4 in viral replication and other diseases. It is a valuable tool for investigating the therapeutic potential of CXCR4 antagonists. It is not approved for clinical use.
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| Molecular Formula |
C21H36CL2N4S2
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|---|---|
| Molecular Weight |
479.573340415955
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| Exact Mass |
478.175
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| Elemental Analysis |
C, 52.60; H, 7.57; Cl, 14.78; N, 11.68; S, 13.37
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| CAS # |
1092776-63-0
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| Related CAS # |
IT1t; 864677-55-4
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| PubChem CID |
25178351
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| Appearance |
White to off-white solid powder
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| Hydrogen Bond Donor Count |
3
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| Hydrogen Bond Acceptor Count |
4
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| Rotatable Bond Count |
6
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| Heavy Atom Count |
29
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| Complexity |
614
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| Defined Atom Stereocenter Count |
0
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| SMILES |
CC1(C)CN2C(CS/C(NC3CCCCC3)=N\C4CCCCC4)=CSC2=N1.[H]Cl.[H]Cl
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| InChi Key |
HFXJOXOIINQOEB-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C21H34N4S2.2ClH/c1-21(2)15-25-18(14-27-20(25)24-21)13-26-19(22-16-9-5-3-6-10-16)23-17-11-7-4-8-12-17;;/h14,16-17H,3-13,15H2,1-2H3,(H,22,23);2*1H
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| Chemical Name |
(6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylcarbamimidothioate;dihydrochloride
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| Synonyms |
IT1t dihydrochloride; IT1t; Isothiourea-1t
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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 Note: Please store this product in a sealed and protected environment, 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)
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| Solubility (In Vitro) |
DMSO: ≥ 30 mg/mL (~62.6 mM)
H2O: ~50 mg/mL (~104.3 mM) |
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 1.67 mg/mL (3.48 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 16.7 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: ≥ 1.67 mg/mL (3.48 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 16.7 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. View More
Solubility in Formulation 3: ≥ 1.67 mg/mL (3.48 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. Solubility in Formulation 4: 100 mg/mL (208.52 mM) in PBS (add these co-solvents sequentially from left to right, and one by one), clear solution; with ultrasonication. |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.0852 mL | 10.4260 mL | 20.8520 mL | |
| 5 mM | 0.4170 mL | 2.0852 mL | 4.1704 mL | |
| 10 mM | 0.2085 mL | 1.0426 mL | 2.0852 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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