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| 5mg |
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| 10mg |
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| Other Sizes |
| Targets |
Obafistat targets aldo-keto reductase AKR1C3. AKR1C3 is an enzyme involved in the metabolism of steroids, prostaglandins, and xenobiotics. It plays a role in the synthesis of androgens and estrogens and is implicated in various diseases including cancer. By inhibiting AKR1C3 with high potency (IC50 = 1.2 nM), Obafistat can modulate steroid hormone metabolism and potentially affect disease processes. The compound's high selectivity and potency make it a valuable tool for studying AKR1C3 biology and evaluating its therapeutic potential. The target is classified under metabolic enzyme/protease pathways.
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| ln Vitro |
In vitro studies have demonstrated that Obafistat potently inhibits human AKR1C3 with an IC50 of 1.2 nM. Enzyme activity is measured using spectrophotometric assays that monitor the reduction of substrates in the presence of NADPH. The compound's inhibitory activity has been characterized in cell-free enzyme assays. Its selectivity for AKR1C3 over other aldo-keto reductases and related enzymes has been evaluated. The compound's potency and mechanism of inhibition have been described in patent literature. These in vitro findings support its utility as a research tool for studying AKR1C3 biology.
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| ln Vivo |
In vivo studies of Obafistat are limited, as the compound is primarily used as a research tool for in vitro studies. Its potent inhibition of AKR1C3 suggests potential for in vivo evaluation in disease models where AKR1C3 plays a role, such as cancer, hormone-dependent diseases, and metabolic disorders. The compound's pharmacokinetic properties would need to be characterized for in vivo applications. Further research is needed to fully characterize its in vivo efficacy, safety, and therapeutic potential. The compound is intended for research use only and is not for human therapeutic use.
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| Enzyme Assay |
In vitro enzyme inhibition assays for Obafistat involve testing its activity against AKR1C3. Enzyme activity is measured spectrophotometrically by monitoring the oxidation of NADPH at 340 nm in the presence of a substrate. The compound is incubated with the enzyme and NADPH, and the decrease in absorbance is monitored over time. IC50 values are determined from dose-response curves generated across a range of compound concentrations, with a reported IC50 of 1.2 nM for human AKR1C3. Selectivity assays are performed against related enzymes to assess specificity. All assays are performed with appropriate controls and standardized protocols to ensure reproducibility of results.
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| Cell Assay |
In vitro cell-based assays for Obafistat involve culturing cells expressing AKR1C3 to evaluate its effects on cellular metabolism. Cells are treated with varying concentrations of the compound, and AKR1C3 activity is measured by monitoring the conversion of specific substrates. Cell viability is assessed using MTT or similar colorimetric assays to ensure that observed effects are not due to cytotoxicity. The compound's effects on steroid hormone metabolism and cellular proliferation are evaluated in relevant cell lines. All experiments are performed in triplicate with appropriate controls to ensure statistical reliability.
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| Animal Protocol |
In vivo animal experiments for Obafistat would be conducted to evaluate its effects on AKR1C3 activity in disease models. Animals would be administered the compound orally or by other routes, and AKR1C3 activity would be measured in tissue samples. For cancer studies, tumor-bearing animals would be treated and tumor growth monitored. For metabolic studies, parameters such as steroid hormone levels would be measured. Parameters assessed include body weight, organ weights, blood biochemistry, and histopathology. Control groups receiving vehicle alone would be included for comparison. All procedures would comply with institutional animal care and use committee guidelines. Comprehensive in vivo studies are not well documented in the available literature.
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| ADME/Pharmacokinetics |
The pharmacokinetic properties of Obafistat reflect its nature as a small molecule inhibitor. It has a molecular weight of 365.38 and the molecular formula C15H16FN5O3S. The compound has a LogP of 0.46, indicating moderate hydrophilicity. It is soluble in DMSO at 62.5 mg/mL (171.05 mM). The compound has a density of 1.5±0.1 g/cm3, a boiling point of 623.3±65.0 °C, and a flash point of 330.8±34.3 °C. It has one hydrogen bond donor and seven acceptors. The compound is stored at 4°C protected from light and in solvent at -80°C for 6 months or -20°C for 1 month.
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| Toxicity/Toxicokinetics |
The toxicity profile of Obafistat has been evaluated in the context of its use as a research chemical. As a potent enzyme inhibitor, it may have biological effects that should be carefully evaluated. The compound is classified as a research chemical intended for laboratory use only. Proper handling procedures including use of personal protective equipment are recommended. The compound requires protection from light during transportation and storage. It is stable at ambient temperature for a few days during shipping. The compound is not approved for human therapeutic use. Long-term toxicity studies would be needed to fully establish its safety profile.
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| References |
[1]. Marcus Koppitz, et al. [8-(phenylsulfonyl)-3,8-diazabicyclo[3.2.1]oct-3-yl] (1h-1,2,3-triazol-4-yl)methanones. WO2017202817A1.
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| Additional Infomation |
Obafistat (CAS# 2160582-57-8) is a potent aldo-keto reductase AKR1C3 inhibitor with an IC50 of 1.2 nM for human AKR1C3. It has the molecular formula C15H16FN5O3S and a molecular weight of 365.38. The compound is also known as [8-(3-fluorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(2H-triazol-4-yl)methanone. It has the IUPAC name (8-((3-fluorophenyl)sulfonyl)-3,8-diazabicyclo(3.2.1)oct-3-yl)-1H-1,2,3-triazol-5-yl-methanone. The compound is a white to off-white solid powder and is soluble in DMSO. It is intended for research use only.
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| Molecular Formula |
C15H16FN5O3S
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| Molecular Weight |
365.38
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| Exact Mass |
365.095
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| CAS # |
2160582-57-8
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| PubChem CID |
132166612
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| Appearance |
White to off-white solid powder
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| Density |
1.5±0.1 g/cm3
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| Boiling Point |
623.3±65.0 °C at 760 mmHg
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| Flash Point |
330.8±34.3 °C
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| Vapour Pressure |
0.0±1.8 mmHg at 25°C
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| Index of Refraction |
1.642
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| LogP |
0.46
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
7
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| Rotatable Bond Count |
3
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| Heavy Atom Count |
25
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| Complexity |
613
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| Defined Atom Stereocenter Count |
0
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| SMILES |
S(C1C=CC=C(C=1)F)(N1[C@H]2CN(C(C3C=NNN=3)=O)C[C@@H]1CC2)(=O)=O
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| InChi Key |
MQFQQVWKRIYYPY-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C15H16FN5O3S/c16-10-2-1-3-13(6-10)25(23,24)21-11-4-5-12(21)9-20(8-11)15(22)14-7-17-19-18-14/h1-3,6-7,11-12H,4-5,8-9H2,(H,17,18,19)
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| Chemical Name |
[8-(3-fluorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(2H-triazol-4-yl)methanone
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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: This product requires protection from light (avoid light exposure) during transportation and storage. |
| 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 (171.05 mM)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (5.69 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 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 (5.69 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 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. View More
Solubility in Formulation 3: ≥ 2.08 mg/mL (5.69 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.7369 mL | 13.6844 mL | 27.3688 mL | |
| 5 mM | 0.5474 mL | 2.7369 mL | 5.4738 mL | |
| 10 mM | 0.2737 mL | 1.3684 mL | 2.7369 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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