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| Targets |
Glyoxalase I inhibitor free base targets glyoxalase I (GLO1), a key enzyme in the detoxification pathway for methylglyoxal. GLO1 converts methylglyoxal, a toxic glycolytic byproduct, to D-lactate. By inhibiting GLO1, the compound increases methylglyoxal levels, leading to cellular dysfunction and oxidative stress, which can be leveraged for anticancer activity.
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| ln Vitro |
Glyoxalase I inhibitor free base demonstrates potent in vitro inhibition of GLO1 enzymatic activity. The compound shows anti-cancer activity in vitro. As a GLO1 inhibitor, it effectively blocks the detoxification of methylglyoxal, leading to the accumulation of this reactive metabolite and subsequent cellular stress in cancer cells.
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| ln Vivo |
In vivo, Glyoxalase I inhibitor free base is a candidate for anticancer agents. GLO1 inhibition represents a therapeutic strategy for cancer treatment by exploiting the elevated glycolytic rate and methylglyoxal production in tumor cells. Further in vivo studies would be required to fully characterize its systemic activity and therapeutic potential.
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| Enzyme Assay |
In vitro enzyme assays for Glyoxalase I inhibitor free base typically employ recombinant GLO1 enzyme and the substrate methylglyoxal, coupled with glutathione (GSH). Enzyme activity is measured spectrophotometrically by monitoring the formation of S-D-lactoylglutathione at 240 nm. Inhibition is assessed by incubating varying concentrations of the inhibitor with the enzyme and substrate, and IC50 values are determined from dose-response curves.
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| Cell Assay |
In vitro cellular assays for Glyoxalase I inhibitor free base involve treating cancer cell lines with varying concentrations of the compound (typically 0.1-100 microM range) for 24-72 hours. Readouts include cell viability measured by MTT or CellTiter-Glo assays, assessment of methylglyoxal accumulation and protein glycation by Western blotting or ELISA, measurement of oxidative stress markers, and evaluation of apoptosis.
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| Animal Protocol |
In vivo animal studies for Glyoxalase I inhibitor free base would typically employ xenograft mouse models bearing human tumor cell lines. Tumor-bearing mice would be administered the compound via appropriate routes at various doses. Tumor growth inhibition would be monitored over 2-4 weeks. Endpoints would include tumor volume, body weight, survival, and pharmacodynamic biomarkers including methylglyoxal levels and oxidative stress markers in tumor tissue.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of Glyoxalase I inhibitor free base are not well-documented in the available literature. As a small molecule inhibitor (MW 577.45), typical PK parameters would include oral bioavailability, half-life, clearance rate, and volume of distribution. Such information would normally be determined through standard PK studies involving intravenous and oral administration in rodent models, with plasma concentration monitoring via LC-MS/MS.
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| Toxicity/Toxicokinetics |
Glyoxalase I inhibitor free base is a research-grade compound for laboratory use only. As with all research chemicals, standard safety precautions should be observed during handling including appropriate PPE and work in a fume hood. Comprehensive toxicology data including acute toxicity, genotoxicity, and chronic toxicity studies are not publicly available.
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| References | |
| Additional Infomation |
Glyoxalase I inhibitor free base (CAS# 174568-92-4) is a potent GLO1 inhibitor and candidate for anticancer agents. GLO1 is a key enzyme in the detoxification of methylglyoxal, and its inhibition represents a promising therapeutic strategy for cancer. The compound is for research use only and is not approved for clinical use. It is typically stored at -20degC.
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| Molecular Formula |
C21H29BRN4O8S
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|---|---|
| Molecular Weight |
577.4460
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| Exact Mass |
576.088
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| CAS # |
174568-92-4
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| Related CAS # |
Glyoxalase I inhibitor;221174-33-0
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| PubChem CID |
66577014
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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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| Index of Refraction |
1.594
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| LogP |
3.28
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| Hydrogen Bond Donor Count |
4
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| Hydrogen Bond Acceptor Count |
10
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| Rotatable Bond Count |
16
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| Heavy Atom Count |
35
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| Complexity |
736
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| Defined Atom Stereocenter Count |
2
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| SMILES |
CCOC(=O)CNC(=O)[C@H](CSC(=O)N(C1=CC=C(C=C1)Br)O)NC(=O)CC[C@@H](C(=O)OCC)N
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| InChi Key |
PYPKSBBTQSNXLR-HOTGVXAUSA-N
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| InChi Code |
InChI=1S/C21H29BrN4O8S/c1-3-33-18(28)11-24-19(29)16(25-17(27)10-9-15(23)20(30)34-4-2)12-35-21(31)26(32)14-7-5-13(22)6-8-14/h5-8,15-16,32H,3-4,9-12,23H2,1-2H3,(H,24,29)(H,25,27)/t15-,16-/m0/s1
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| Chemical Name |
ethyl (2S)-2-amino-5-[[(2R)-3-[(4-bromophenyl)-hydroxycarbamoyl]sulfanyl-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate
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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: (1). This product requires protection from light (avoid light exposure) during transportation and storage. (2). Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture. |
| 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 : ~100 mg/mL (~173.18 mM)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.75 mg/mL (4.76 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 27.5 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: ≥ 2.75 mg/mL (4.76 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 27.5 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: ≥ 2.75 mg/mL (4.76 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 | 1.7318 mL | 8.6588 mL | 17.3175 mL | |
| 5 mM | 0.3464 mL | 1.7318 mL | 3.4635 mL | |
| 10 mM | 0.1732 mL | 0.8659 mL | 1.7318 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.
Products are for research use only; We do not sell to patients
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