| Size | Price | Stock | Qty |
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| 1mg |
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| 100mg | |||
| Other Sizes |
| Targets |
USP7-IN-3 targets ubiquitin-specific protease 7 (USP7), a deubiquitinating enzyme that removes ubiquitin from target proteins, regulating their stability and function. USP7 plays a critical role in various cellular processes including DNA repair, cell cycle regulation, and apoptosis. The compound acts as a potent and selective allosteric inhibitor of USP7. By binding to an allosteric site on USP7, the compound modulates its enzymatic activity. USP7 is a validated target for cancer research, particularly in acute lymphoblastic leukemia.
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| ln Vitro |
In vitro, USP7-IN-3 is a potent and selective allosteric inhibitor of USP7. Its allosteric mode of action provides specificity and potentially reduces off-target effects compared to active-site inhibitors. The compound's inhibitory activity is typically assessed in deubiquitinase activity assays using recombinant USP7 enzyme and ubiquitinated substrates. Its selectivity for USP7 over other deubiquitinases makes it a valuable tool for studying USP7 biology. USP7-IN-3 can be used for research on acute lymphoblastic leukemia.
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| ln Vivo |
In vivo studies of USP7-IN-3 are limited, as it is primarily used as a research tool in cellular and biochemical assays. However, given its potent and selective inhibition of USP7, the compound may have potential for in vivo efficacy studies in animal models of cancers where USP7 plays a role, such as acute lymphoblastic leukemia. Further studies are needed to evaluate its pharmacokinetic properties, bioavailability, and efficacy in vivo. The compound's allosteric mechanism may provide advantages in terms of selectivity.
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| Enzyme Assay |
For in vitro enzyme/receptor binding assays, USP7-IN-3 is evaluated using deubiquitinase activity assays that measure USP7-mediated cleavage of ubiquitinated substrates. The compound is incubated with recombinant USP7 enzyme and a fluorogenic or labeled ubiquitinated substrate at various concentrations. USP7 activity is quantified by measuring the release of fluorophore or by other detection methods. IC₅0 values are determined from dose-response curves. The allosteric nature of inhibition can be confirmed by kinetic analysis. Selectivity profiling against other deubiquitinases may be performed.
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| Cell Assay |
For in vitro cellular experiments, USP7-IN-3 is tested in cell lines, particularly those relevant to acute lymphoblastic leukemia. Cells are cultured in appropriate media and treated with various concentrations of the compound. USP7 activity is assessed by measuring the ubiquitination levels of USP7 substrates using Western blotting. Cell viability, proliferation, and apoptosis are evaluated using standard assays. The compound's effects on USP7-dependent signaling pathways and gene expression are further investigated.
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| Animal Protocol |
For in vivo animal experiments, USP7-IN-3 can be administered to animals via various routes including oral gavage, intravenous injection, or intraperitoneal injection, depending on its solubility and pharmacokinetic properties. The compound's efficacy can be evaluated in xenograft models of acute lymphoblastic leukemia or other USP7-dependent cancers. Typical dosing regimens may range from 1 to 50 mg/kg. Pharmacodynamic markers such as USP7 substrate ubiquitination are measured in tumors. Tumor volume, body weight, and overall health are monitored.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of USP7-IN-3 are not extensively detailed in the public literature. As a small molecule with a molecular weight of 568.59, it may have reasonable oral bioavailability and tissue distribution. The compound is soluble in DMSO at 90 mg/mL. Detailed parameters such as Cₘₐₓ, Tₘₐₓ, AUC, half-life, and clearance would need to be determined through comprehensive PK studies. The compound's metabolism and excretion pathways remain to be fully characterized.
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| Toxicity/Toxicokinetics |
Toxicological data for USP7-IN-3 are limited, as it is primarily a research tool. As a USP7 inhibitor, its toxicity would depend on the importance of USP7 for normal cellular function. USP7 regulates the stability of various proteins involved in cell cycle, DNA repair, and apoptosis. Comprehensive toxicology studies including acute and repeated-dose toxicity, genotoxicity, and cardiotoxicity assessments would be needed for further development. Appropriate safety precautions should be taken when handling this compound.
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| References | |
| Additional Infomation |
USP7-IN-3 is a research compound used to study USP7 biology and develop therapies for USP7-dependent cancers. No clinical trials or regulatory approvals have been reported for this compound as a therapeutic agent. It is available from various chemical suppliers for research purposes only. The compound is a potent and selective allosteric USP7 inhibitor that can be used for research on acute lymphoblastic leukemia.
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| Molecular Formula |
C29H31F3N6O3
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|---|---|
| Molecular Weight |
568.590056657791
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| Exact Mass |
568.24
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| CAS # |
2202738-42-7
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| PubChem CID |
131750088
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| Appearance |
White to off-white solid powder
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| LogP |
2
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
9
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| Rotatable Bond Count |
7
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| Heavy Atom Count |
41
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| Complexity |
958
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| Defined Atom Stereocenter Count |
1
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| SMILES |
FC([C@@H](C1C=CC=CC=1)CC(N1CCC(CN2C=NC3=C(C4C=CC(CN)=CC=4)N(C)N=C3C2=O)(CC1)O)=O)(F)F
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| InChi Key |
RLPQYKGBXQQARM-JOCHJYFZSA-N
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| InChi Code |
InChI=1S/C29H31F3N6O3/c1-36-26(21-9-7-19(16-33)8-10-21)24-25(35-36)27(40)38(18-34-24)17-28(41)11-13-37(14-12-28)23(39)15-22(29(30,31)32)20-5-3-2-4-6-20/h2-10,18,22,41H,11-17,33H2,1H3/t22-/m1/s1
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| Chemical Name |
3-[4-(aminomethyl)phenyl]-6-[[4-hydroxy-1-[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
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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 : ~90 mg/mL (~158.29 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 4.5 mg/mL (7.91 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 45.0 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: ≥ 4.5 mg/mL (7.91 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 45.0 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 | 1.7587 mL | 8.7937 mL | 17.5874 mL | |
| 5 mM | 0.3517 mL | 1.7587 mL | 3.5175 mL | |
| 10 mM | 0.1759 mL | 0.8794 mL | 1.7587 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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