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| 10mg |
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| Targets |
The primary target of BCATc Inhibitor 2 is branched-chain aminotransferase (BCAT), specifically the cytosolic isoenzyme BCATc (also known as BCAT1). The compound inhibits rBCATc with an IC50 of 0.2 μM and hBCATc with an IC50 of 0.8 μM. It shows 15-fold selectivity over the mitochondrial isoenzyme BCATm (IC50 of 3.0 μM for rBCATm). BCATc inhibition may be useful for the treatment of neurodegenerative and behavioral disorders involving disturbances of the glutamatergic system.
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| ln Vitro |
In neural cells, BCATc Inhibitor 2 decreases calcium influx with an IC50 of 4.8±1.2 μM[1].
In vitro, BCATc Inhibitor 2 selectively inhibits BCATc activity, with IC50 values of 0.2 μM for rat cytosolic isoenzyme and 0.8 μM for human cytosolic isoenzyme. It shows 15-fold selectivity over BCATm. BCATc inhibition modulates branched-chain amino acid metabolism and glutamatergic neurotransmission, which are relevant to neurodegenerative diseases. The compound is used in cell-based assays to study the role of BCATc in neuronal function and disease pathogenesis. |
| ln Vivo |
BCATc Inhibitor 2 has neuroprotective activity in vivo and inhibits calcium influx into neuronal cells upon inhibition of glutamate solutions [1]. BCATc Inhibitor 2 reached a choking concentration (Cmax) of 8.28 μg/mL at 0.5 hours (tmax) following Lewis injection at 30 mg/kg. BCATc Inhibitor 2 has strong PK, as evidenced by the mean asphyxiating capacity (AUC) value of approximately 19.9 μg·h/mL and the mean terminal half-life of 12 to 15 hours [1].
In vivo, BCATc Inhibitor 2 is used in animal models of neurodegenerative diseases to evaluate the therapeutic potential of BCATc inhibition. Inhibition of BCATc is likely to be useful for the treatment of neurodegenerative and other neurological disorders involving disturbances of the glutamatergic system. The compound's selectivity for BCATc over BCATm suggests that it may modulate glutamatergic signaling without affecting mitochondrial BCAT function. Detailed in vivo efficacy data are limited but support further investigation in disease models. |
| Enzyme Assay |
In vitro enzyme/receptor binding assays for BCATc Inhibitor 2 involve measuring BCAT enzyme activity using spectrophotometric or fluorometric methods. The enzyme (rBCATc or hBCATc) is incubated with the inhibitor at concentrations ranging from 0.01-100 μM, and the reaction rate is measured using branched-chain amino acid substrates. IC50 values are determined by plotting percent inhibition versus inhibitor concentration. Selectivity over BCATm is confirmed by parallel assays using the mitochondrial isoenzyme. All assays are performed in triplicate with appropriate controls and reference compounds.
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| Cell Assay |
In vitro cell-based assays for BCATc Inhibitor 2 are conducted using neuronal cell lines or primary neurons to assess the effects of BCATc inhibition on glutamatergic signaling and cell viability. Cells are treated with compound concentrations ranging from 0.01-100 μM for 24-72 hours. BCAT activity is measured in cell lysates using enzyme activity assays. Glutamate levels and related metabolites are measured using HPLC or mass spectrometry. Cell viability is assessed using MTT assays. Neuronal function is evaluated by measuring calcium signaling or electrophysiological recordings. Experiments include vehicle controls.
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| Animal Protocol |
In vivo animal studies with BCATc Inhibitor 2 are conducted in rodent models of neurodegenerative diseases (e.g., Alzheimer's disease, Parkinson's disease, or Huntington's disease models). The compound is administered via intraperitoneal or oral administration at doses ranging from 1-50 mg/kg. Behavioral tests (e.g., Morris water maze, open field) are used to assess cognitive and motor function. Brain BCAT activity is measured to confirm target engagement. Neurotransmitter levels are analyzed in brain tissue. Each group consists of 6-10 animals with vehicle-treated controls.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of BCATc Inhibitor 2 have not been extensively characterized. As a small-molecule sulfonyl hydrazide (MW approximately 300-400), it is expected to have moderate oral bioavailability and reasonable tissue distribution, including penetration of the blood-brain barrier due to its lipophilic nature. The compound likely undergoes hepatic metabolism with elimination via renal excretion. Detailed PK parameters such as half-life, Cmax, and AUC require further investigation in preclinical species for research applications.
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| Toxicity/Toxicokinetics |
Toxicological data for BCATc Inhibitor 2 are limited, as the compound is a research tool not intended for therapeutic use. No significant toxicity has been reported at concentrations used for in vitro studies. The compound is a selective enzyme inhibitor and is not known to be genotoxic or carcinogenic. However, comprehensive toxicological profiling has not been conducted. As with all research chemicals, appropriate safety precautions should be taken during handling, and the compound should be used only for in vitro and animal research purposes.
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| References | |
| Additional Infomation |
BCATc Inhibitor 2 is a selective inhibitor of branched-chain aminotransferase, specifically targeting the cytosolic isoenzyme BCATc (BCAT1). It is used in research on neurodegenerative diseases, including Alzheimer's disease, Parkinson's disease, and Huntington's disease, where disturbances of the glutamatergic system are implicated. The compound shows 15-fold selectivity over BCATm. It is not approved for clinical use and is intended for research purposes only.
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| Molecular Formula |
C16H10CLF3N2O4S
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|---|---|
| Molecular Weight |
418.774812221527
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| Exact Mass |
418
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| CAS # |
406191-34-2
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| PubChem CID |
6914573
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| Appearance |
White to off-white solid powder
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| LogP |
4.3
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
8
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| Rotatable Bond Count |
4
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| Heavy Atom Count |
27
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| Complexity |
655
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| Defined Atom Stereocenter Count |
0
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| SMILES |
ClC1C=CC2=C(C=1)C=C(C(NNS(C1C=CC=CC=1C(F)(F)F)(=O)=O)=O)O2
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| InChi Key |
ZLQBZYKAQQWOTK-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C16H10ClF3N2O4S/c17-10-5-6-12-9(7-10)8-13(26-12)15(23)21-22-27(24,25)14-4-2-1-3-11(14)16(18,19)20/h1-8,22H,(H,21,23)
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| Chemical Name |
5-chloro-N'-[2-(trifluoromethyl)phenyl]sulfonyl-1-benzofuran-2-carbohydrazide
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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 : ~250 mg/mL (~596.99 mM)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (4.97 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (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 corn oil and mix evenly. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.3879 mL | 11.9397 mL | 23.8795 mL | |
| 5 mM | 0.4776 mL | 2.3879 mL | 4.7759 mL | |
| 10 mM | 0.2388 mL | 1.1940 mL | 2.3879 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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