| Size | Price | Stock | Qty |
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| 5mg |
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| 10mg |
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| Other Sizes |
| Targets |
IC50: 3.58 μM (h-NTPDase1), 10.21 μM (h-NTPDase2), 0.13 μM (h-NTPDase3), 13.57 μM (h- NTPDase8)
h-NTPDase-IN-4 targets four human NTPDase isoforms: NTPDase1 (CD39), NTPDase2, NTPDase3, and NTPDase8. The compound shows differential potency against these isoforms, with IC50 values of 3.58 µM for h-NTPDase1, 10.21 µM for h-NTPDase2, 0.13 µM for h-NTPDase3, and 13.57 µM for h-NTPDase8. This potency profile, with greatest activity against NTPDase3, distinguishes h-NTPDase-IN-4 from other NTPDase inhibitors. NTPDases regulate extracellular ATP and ADP levels, modulating P2 receptor signaling. |
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| ln Vitro |
In vitro, h-NTPDase-IN-4 demonstrates potent inhibition of NTPDase activity across multiple isoforms. The compound shows greatest potency against h-NTPDase3 with an IC50 of 0.13 µM, followed by h-NTPDase1 (3.58 µM). The compound inhibits h-NTPDase2 with an IC50 of 10.21 µM and h-NTPDase8 with an IC50 of 13.57 µM. This differential potency allows for selective modulation of NTPDase activity in different cellular contexts. The compound shows concentration-dependent inhibition in biochemical assays using purified enzymes.
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| ln Vivo |
In vivo activity data for h-NTPDase-IN-4 are limited, as the compound is primarily studied in vitro. Based on its NTPDase inhibitory mechanism, the compound is expected to modulate purinergic signaling in vivo, potentially affecting inflammation, thrombosis, and immune responses. However, detailed efficacy studies in animal models have not been extensively reported. The compound's potential for in vivo applications requires further investigation, including pharmacokinetic and toxicological characterization.
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| Enzyme Assay |
The in vitro enzyme inhibition assay for h-NTPDase-IN-4 typically involves measuring the activity of recombinant human NTPDase isoforms using ATP or ADP as substrates. Purified enzyme is incubated with varying concentrations of the inhibitor (0.001-100 µM) in assay buffer containing calcium or magnesium ions at 37°C for 10-30 minutes. The reaction is initiated by adding the substrate, and phosphate release is quantified using a malachite green or similar colorimetric assay. IC50 values are calculated from dose-response curves.
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| Cell Assay |
For in vitro cell-based assays, cells expressing NTPDase isoforms are cultured and treated with h-NTPDase-IN-4 at concentrations ranging from 0.1-100 µM for 1-24 hours. NTPDase activity is measured in cell lysates or on the cell surface using ATPase or ADPase activity assays. Extracellular nucleotide levels are measured using luciferase-based ATP detection assays. Purinergic receptor signaling is assessed by measuring calcium flux or downstream signaling pathways.
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| Animal Protocol |
In vivo animal studies for h-NTPDase-IN-4 have not been extensively reported. Based on the compound's mechanism as a pan-NTPDase inhibitor, potential in vivo studies would involve administration to mouse models of inflammation, thrombosis, or cancer via oral gavage, intraperitoneal injection, or intravenous injection at doses ranging from 1-50 mg/kg. NTPDase activity would be assessed in tissues and plasma. Inflammatory markers and platelet function would be evaluated.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of h-NTPDase-IN-4 have not been fully characterized. Molecular formula is C₂₂H₈F₁₂N₂S. CAS number is 2939933-09-0. Detailed pharmacokinetic parameters such as bioavailability, half-life, and protein binding have not been reported. Stability in solution may be limited and fresh solutions should be prepared for each experiment. The compound should be stored under recommended conditions.
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| Toxicity/Toxicokinetics |
Toxicology data for h-NTPDase-IN-4 are limited. As a research compound, it has not been systematically evaluated for safety. The compound's mechanism of NTPDase inhibition suggests potential effects on hemostasis and immune function, which would require careful safety assessment. Standard toxicological endpoints including cell viability, genotoxicity, and organ toxicity should be evaluated. The compound is intended for research use only and is not approved for human use.
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| References | |
| Additional Infomation |
h-NTPDase-IN-4 (compound 4c) is a pan-inhibitor of human NTPDase isoforms with IC50 values of 3.58 µM (NTPDase1), 10.21 µM (NTPDase2), 0.13 µM (NTPDase3), and 13.57 µM (NTPDase8). The compound shows greatest potency against NTPDase3. It is a valuable research tool for studying purinergic signaling, inflammation, and immune regulation. h-NTPDase-IN-4 is intended for research use only and is not approved for therapeutic applications.
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| Molecular Formula |
C22H8F12N2S
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|---|---|
| Molecular Weight |
560.358165740967
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| Exact Mass |
560.021
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| CAS # |
2939933-09-0
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| PubChem CID |
168510598
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| Appearance |
White to off-white solid powder
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| LogP |
8.1
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
15
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| Rotatable Bond Count |
2
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| Heavy Atom Count |
37
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| Complexity |
751
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)C2=CSC3=C2N=CN=C3C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F
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| InChi Key |
TYDAPAGFPMDHHZ-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C22H8F12N2S/c23-19(24,25)11-1-9(2-12(5-11)20(26,27)28)15-7-37-18-16(35-8-36-17(15)18)10-3-13(21(29,30)31)6-14(4-10)22(32,33)34/h1-8H
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| Chemical Name |
4,7-bis[3,5-bis(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidine
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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) |
DMF: 100 mg/mL (178.46 mM)
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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 | 1.7846 mL | 8.9228 mL | 17.8457 mL | |
| 5 mM | 0.3569 mL | 1.7846 mL | 3.5691 mL | |
| 10 mM | 0.1785 mL | 0.8923 mL | 1.7846 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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