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3-CETC (3-Cyano-7-ethoxycoumarin) is a novel and potent fluorescent CYP1A1 &1A2 substrate.As a fluorogenic cytochrome P-450 substrate, it can generate blue fluorescent product upon enzyme cleavage.
| Targets |
Its primary targets are the Cytochrome P450 isoenzymes CYP1A1 and CYP1A2. 3-CETC binds to the active sites of these enzymes and acts as a specific substrate for them.
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|---|---|
| ln Vitro |
Its "activity" as a probe is defined by the generation of a quantifiable fluorescent signal upon catalysis by the target enzyme. When dealkylated by CYP1A1 or CYP1A2, it produces a highly fluorescent blue product, 3-cyano-7-hydroxycoumarin. This process is typically observed in human liver microsomes or recombinant enzyme systems.
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| Enzyme Assay |
This protocol utilizes a fluorescence-based assay to evaluate the inhibition of CYP1A2. A test compound is incubated with recombinant human CYP1A2 in microsomal membranes, using 3-CETC as the substrate. Enzyme activity is monitored by measuring changes in fluorescence, reflecting the in vitro inhibitory potential of the test agent. Alternatively, Isothermal Titration Calorimetry (ITC) can be used to directly measure binding affinity by titrating a ligand into an enzyme solution and analyzing the heat changes upon interaction.
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| Cell Assay |
Live cells expressing CYP1A1/1A2, such as human hepatocytes or genetically engineered cell lines, can be used. 3-CETC is added to the cell culture medium. At specified time points, the fluorescence intensity in cell lysates or supernatants is measured using a fluorescence microplate reader to quantify the metabolic activity of intracellular CYP1A enzymes.
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| Animal Protocol |
As a research reagent, while lacking its own in vivo efficacy data, a standard pharmacokinetic procedure could involve its administration to laboratory animals, such as rats. This includes single or multiple dosing followed by serial blood sampling. Drug concentrations in plasma are then analyzed using LC-MS/MS to derive pharmacokinetic parameters. Such studies must adhere to rigorous experimental designs and ethical guidelines.
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| ADME/Pharmacokinetics |
Metabolism / Metabolites
3-Cyano-7-ethoxycoumarin's known human metabolites include 3-cyano-7-hydroxycoumarin. A key PK property of 3-CETC is its metabolic transformation, serving as a substrate for CYP1A1/1A2. The primary identified metabolite in humans is 3-cyano-7-hydroxycoumarin. |
| Toxicity/Toxicokinetics |
According to its Safety Data Sheet (SDS), 3-CETC is classified as a hazardous substance. It exhibits acute toxicity (Category 4 for oral, dermal, and inhalation), causes skin and eye irritation (Category 2), and may cause specific target organ toxicity (single exposure) to the respiratory system (Category 3). All handling must be performed in a professional chemical fume hood with appropriate personal protective equipment.
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| References |
Phytomedicine. 2014 Oct 15;21(12):1645-50.
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| Molecular Formula |
C12H9NO3
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|---|---|
| Molecular Weight |
215.2
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| Exact Mass |
215.058
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| CAS # |
117620-77-6
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| PubChem CID |
164045
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| Appearance |
Light yellow to brown solid powder
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| Density |
1.3±0.1 g/cm3
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| Boiling Point |
396.8±42.0 °C at 760 mmHg
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| Melting Point |
220-221ºC
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| Flash Point |
173.6±18.1 °C
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| Vapour Pressure |
0.0±0.9 mmHg at 25°C
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| Index of Refraction |
1.588
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| LogP |
2
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
4
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| Rotatable Bond Count |
2
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| Heavy Atom Count |
16
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| Complexity |
366
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| Defined Atom Stereocenter Count |
0
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| InChi Key |
YAFGHMIAFYQSCF-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C12H9NO3/c1-2-15-10-4-3-8-5-9(7-13)12(14)16-11(8)6-10/h3-6H,2H2,1H3
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| Chemical Name |
3-Cyano-7-ethoxycoumarin
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| Synonyms |
3 CETC 3CETC 3-CETC
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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 : ~12.5 mg/mL (~58.09 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: 2.5 mg/mL (11.62 mM) in 10% DMSO + 40% PEG300 +5% Tween-80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), suspension solution; with sonication.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 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. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 4.6468 mL | 23.2342 mL | 46.4684 mL | |
| 5 mM | 0.9294 mL | 4.6468 mL | 9.2937 mL | |
| 10 mM | 0.4647 mL | 2.3234 mL | 4.6468 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.
| NCT Number | Recruitment | interventions | Conditions | Sponsor/Collaborators | Start Date | Phases |
| NCT02903771 | COMPLETEDWITH RESULTS | Drug: Part A: Dose Escalation of Cantrixil Drug: Part B: Expansion Cohort of Cantrixil |
Fallopian Tube Neoplasms Ovarian Neoplasms Peritoneal Neoplasms |
Kazia Therapeutics Limited | 2016-12-05 | Phase 1 |
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