| Size | Price | Stock | Qty |
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| 5mg |
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| 10mg |
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| 50mg |
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| 100mg |
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| 250mg |
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| Targets |
PHGDH-inactive is inactive against its primary target, phosphoglycerate dehydrogenase (PHGDH), with an IC50 greater than 57 µM. It serves as a negative control for PHGDH inhibitors, confirming that the effects observed with active compounds like NCT-502 and NCT-503 are specifically due to PHGDH inhibition. In specific assays, it exhibits a 33.0% inhibitory effect against PHGDH and shows high kinetic solubility in pH 7.4 buffer and aqueous solubility.
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| ln Vitro |
PHGDH-inactive is a negative control that is inactive toward PHGDH [1].
PHGDH-inactive itself does not exhibit significant biological activity against PHGDH, as its primary purpose is to serve as a negative control. It is used to demonstrate that the anti-proliferative or metabolic effects observed with PHGDH inhibitors are specifically due to target inhibition. In cell-based assays, it allows researchers to distinguish on-target effects from non-specific cytotoxicity or other off-target activities, ensuring the validity of experimental results when studying the role of PHGDH in cancer metabolism and serine biosynthesis. |
| ln Vivo |
PHGDH-inactive is not designed for in vivo pharmacological activity. It is used in animal studies as a negative control compound to ensure that the therapeutic effects observed with PHGDH inhibitors in mouse xenograft models are specifically due to PHGDH inhibition. By comparing treatment groups receiving the active PHGDH inhibitor with those receiving PHGDH-inactive, researchers can confirm that tumor growth suppression and metabolic changes are target-mediated rather than due to non-specific compound effects.
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| Enzyme Assay |
PHGDH enzyme inhibition assays are performed using recombinant human PHGDH enzyme. The enzyme is incubated with the substrate 3-phosphoglycerate and the cofactor NAD+ in assay buffer (50 mM Tris-HCl pH 8.0, 100 mM KCl, 5 mM MgCl2, 1 mM DTT) at 37°C for 30-60 minutes. The product 3-phosphohydroxypyruvate is detected by coupling to a diaphorase/resazurin system or by HPLC. PHGDH-inactive is tested at varying concentrations alongside active inhibitors to confirm its lack of activity. IC50 values are determined by non-linear regression analysis. Each concentration is tested in duplicate to ensure reproducibility.
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| Cell Assay |
Cellular PHGDH inhibition is evaluated in cancer cell lines that are dependent on de novo serine synthesis, such as MDA-MB-468 or HCC-70 cells. Cells are cultured in appropriate media at 37°C with 5% CO2 and treated with PHGDH-inactive at various concentrations (1-100 µM) for 24-72 hours, in parallel with active PHGDH inhibitors. De novo serine synthesis is measured by tracing [13C]-glucose or [13C]-glutamine incorporation into serine using LC-MS. Cell viability is assessed using MTT or CellTiter-Glo assays. Proliferation and apoptosis are evaluated. Each experiment includes vehicle controls and active PHGDH inhibitors as positive controls.
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| Animal Protocol |
In vivo efficacy studies are conducted in mouse xenograft models using PHGDH-overexpressing cancer cell lines. PHGDH-inactive is administered orally or intraperitoneally at doses comparable to active PHGDH inhibitors, typically ranging from 10-100 mg/kg, as a negative control group. Tumor growth is monitored by caliper measurements. At study endpoint, tumors are harvested for histopathological analysis and biochemical assays (serine levels, PHGDH activity, NAD+/NADH ratio). Body weight and clinical signs are monitored throughout the study. Sample sizes typically range from 6-10 animals per group. PHGDH-inactive serves as a critical control to validate that any anti-tumor effects observed are specifically due to PHGDH inhibition.
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| ADME/Pharmacokinetics |
PHGDH-inactive has a molecular weight of 327.45 g/mol and a molecular formula of C17H21N5S. Density: 1.268 g/cm3 (predicted). Solubility: DMSO: 8 mg/mL (24.43 mM), with sonication recommended. In vivo formulation: 10% DMSO + 40% PEG300 + 5% Tween 80 + 45% Saline (1 mg/mL, 3.05 mM). Storage: powder at -20°C for 3 years; in solvent at -80°C for 1 year. Shipping: blue ice or ambient temperature.
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| Toxicity/Toxicokinetics |
No comprehensive toxicology data are publicly available for PHGDH-inactive as it is a research-use-only control compound. It is not intended for human use or therapeutic applications. Standard safety precautions for handling research chemicals should be followed. The compound should be handled with appropriate personal protective equipment. No clinical trials have been reported for this compound.
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| References | |
| Additional Infomation |
PHGDH-inactive is also known as 3-Phosphoglycerate Dehydrogenase-inactive. Its IUPAC name is N-(4,6-dimethylpyridin-2-yl)-4-(pyridin-4-yl)piperazine-1-carbothioamide. It is a useful research compound with purity typically ≥95-98%. It serves as a negative control for NCT-502 and NCT-503 in PHGDH research. No clinical trials or regulatory approvals have been reported. The compound is strictly for laboratory research purposes only.
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| Molecular Formula |
C17H21N5S
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|---|---|
| Molecular Weight |
327.45
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| Exact Mass |
327.151
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| CAS # |
1914971-16-6
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| PubChem CID |
49853203
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| Appearance |
White to yellow solid powder
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| Density |
1.3±0.1 g/cm3
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| Boiling Point |
497.9±55.0 °C at 760 mmHg
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| Flash Point |
254.9±31.5 °C
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| Vapour Pressure |
0.0±1.3 mmHg at 25°C
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| Index of Refraction |
1.674
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| LogP |
0.82
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
4
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| Rotatable Bond Count |
2
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| Heavy Atom Count |
23
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| Complexity |
390
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| Defined Atom Stereocenter Count |
0
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| InChi Key |
ITLPIAAGIQAGRA-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C17H21N5S/c1-13-11-14(2)19-16(12-13)20-17(23)22-9-7-21(8-10-22)15-3-5-18-6-4-15/h3-6,11-12H,7-10H2,1-2H3,(H,19,20,23)
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| Chemical Name |
N-(4,6-dimethylpyridin-2-yl)-4-pyridin-4-ylpiperazine-1-carbothioamide
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| Synonyms |
PHGDHinactive; PHGDH inactive; PHGDH-inactive
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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 : ~83.33 mg/mL (~254.48 mM)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (6.35 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 (6.35 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 (6.35 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 | 3.0539 mL | 15.2695 mL | 30.5390 mL | |
| 5 mM | 0.6108 mL | 3.0539 mL | 6.1078 mL | |
| 10 mM | 0.3054 mL | 1.5270 mL | 3.0539 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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