| Size | Price | Stock | Qty |
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| 5mg |
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| 10mg |
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| 25mg |
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| 100mg |
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| Targets |
The compound specifically targets CYP1B1, a member of the cytochrome P450 superfamily of enzymes involved in the metabolism of xenobiotics and endogenous compounds. CYP1B1 is overexpressed in various cancers and is involved in the metabolic activation of pro-carcinogens and the metabolism of estrogens. CYP1B1-IN-4 also inhibits CYP1A1 with an IC50 of 3.82 μM, showing approximately 19,000-fold selectivity for CYP1B1 over CYP1A1.
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| ln Vitro |
CYP1B1-IN-4 (Compound 15) exhibits stability in vitro in both liver microsomes at 100 μM, 37 °C, and 0-60 min. However, its stability in liver microsomes is lower [1 CYP1B1-IN-4 (1 nM-10 μM) inhibits CYP1A1 with an IC50 of 3.82 μM[1]. For HEK293 cells, Cyp1b1-IN-4 (100 μM; 72 h) is not cytotoxic [1].
In vitro, CYP1B1-IN-4 selectively inhibits CYP1B1 with an IC50 of 0.2 nM. It also inhibits CYP1A1 with an IC50 of 3.82 μM, demonstrating high selectivity for CYP1B1. The compound exhibits stability in vitro in both human and rat liver microsomes at 100 μM, 37°C, for 0-60 minutes. In HEK293 cells, CYP1B1-IN-4 (100 μM; 72 h) is not cytotoxic, confirming its low cytotoxicity profile. |
| ln Vivo |
Specific in vivo data for CYP1B1-IN-4 are limited in the available literature. The compound is described as stable in vivo in the same liver instance, suggesting it may have favorable pharmacokinetic properties for in vivo studies. Given its potent and selective CYP1B1 inhibition and potential anticancer activity, the compound could be evaluated in animal models of cancer, particularly those where CYP1B1 is known to play a role in tumor progression or drug resistance. However, specific published in vivo protocols are not available.
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| Enzyme Assay |
The CYP1B1 inhibitory activity is assessed using enzyme activity assays. Recombinant human CYP1B1 or liver microsomes are incubated with a fluorogenic or luminogenic substrate (e.g., ethoxyresorufin or a specific CYP1B1 probe) and various concentrations of CYP1B1-IN-4. The formation of the fluorescent or luminescent product is measured, and IC50 values are calculated from dose-response curves. CYP1A1 inhibition is assessed using similar assays with CYP1A1-specific substrates.
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| Cell Assay |
For cellular studies, HEK293 cells or other cell lines are cultured in appropriate media. Cells are treated with CYP1B1-IN-4 at various concentrations (e.g., 100 μM for 72 h), and cytotoxicity is assessed using MTT or similar assays. CYP1B1 enzyme activity in cells may be measured using specific substrates. The compound is soluble in DMSO at ~62.5 mg/mL (~193.87 mM) and stored as a powder at -20°C for up to 3 years.
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| Animal Protocol |
In vivo studies for CYP1B1-IN-4 would be conducted in appropriate animal models. For anticancer studies, xenograft models using cancer cell lines with high CYP1B1 expression would be employed. The compound would be administered via oral gavage or intraperitoneal injection, and tumor growth would be monitored. Pharmacokinetic studies would assess the compound's stability and exposure in vivo. However, specific published protocols for this compound are not available.
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| ADME/Pharmacokinetics |
Specific pharmacokinetic data for CYP1B1-IN-4 are limited. The compound is described as stable in vivo and exhibits high stability in both human and rat liver microsomes. It has a molecular weight of 322.38 g/mol, a logP of 3.9, and is soluble in DMSO at ~62.5 mg/mL (~193.87 mM). Pharmacokinetic studies would be required to determine parameters such as half-life, clearance, and bioavailability.
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| Toxicity/Toxicokinetics |
CYP1B1-IN-4 has low cytotoxicity, with no cytotoxicity observed in HEK293 cells at 100 μM for 72 hours. This suggests a favorable safety profile for a research compound. However, comprehensive toxicology studies including acute and repeated-dose toxicity assessments have not been reported. The compound should be handled with appropriate safety precautions in laboratory settings.
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| References | |
| Additional Infomation |
CYP1B1-IN-4 is a selective CYP1B1 inhibitor (IC50 = 0.2 nM) with ~19,000-fold selectivity over CYP1A1 (IC50 = 3.82 μM). It exhibits low cytotoxicity and high stability in liver microsomes. It has potential anticancer activity and is used in research on CYP1B1 function. No clinical trials or approvals exist. For research use only.
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| Molecular Formula |
C18H14N2O2S
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|---|---|
| Molecular Weight |
322.380962848663
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| Exact Mass |
322.077
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| CAS # |
2685779-55-7
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| PubChem CID |
160793266
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| Appearance |
Yellow to orange solid powder
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| LogP |
3.9
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
5
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| Rotatable Bond Count |
4
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| Heavy Atom Count |
23
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| Complexity |
430
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| Defined Atom Stereocenter Count |
0
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| SMILES |
COC1=CC(=C(C=C1)C2=NC(=CS2)C3=CC=C(C=C3)C#N)OC
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| InChi Key |
SCCIDJLIDOUTOW-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C18H14N2O2S/c1-21-14-7-8-15(17(9-14)22-2)18-20-16(11-23-18)13-5-3-12(10-19)4-6-13/h3-9,11H,1-2H3
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| Chemical Name |
4-[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]benzonitrile
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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 |
| Solubility (In Vitro) |
DMSO : ~62.5 mg/mL (~193.87 mM)
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| Solubility (In Vivo) |
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples.
Injection Formulations
Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline)(e.g. IP/IV/IM/SC) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). View More
Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] Oral Formulations
Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). View More
Oral Formulation 3: Dissolved in PEG400 (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 3.1019 mL | 15.5096 mL | 31.0193 mL | |
| 5 mM | 0.6204 mL | 3.1019 mL | 6.2039 mL | |
| 10 mM | 0.3102 mL | 1.5510 mL | 3.1019 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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