| Size | Price | Stock | Qty |
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| 5mg |
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| 10mg |
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| Targets |
BET-IN-1 targets the BET (bromodomain and extra-terminal) family of proteins, specifically BRD2, BRD3, and BRD4. It is a pan-inhibitor of all eight BET bromodomains (BD1 and BD2 of BRD2, BRD3, and BRD4). The compound shows selectivity over other representative bromodomain-containing proteins. pIC₅0 values range from 6.4 to 7.7 for the various BET bromodomains.
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| ln Vitro |
On hERG potassium channels, I-BET282 has a weak inhibitory effect (pIC50 4.4-5.1 in various assay formats). In vitro, I-BET282 shows little potential to inhibit CYP proteins, and there is no indication that it inhibits 2D6 or 3A4 in a time-dependent manner [1].
In vitro, BET-IN-1 demonstrates potent inhibition of BET bromodomains with pIC₅0 values of 6.4-7.7 for BRD2 (BD1/BD2), BRD3 (BD1/BD2), and BRD4 (BD1/BD2). The compound shows selectivity over other bromodomain-containing proteins. It is a pan-BET bromodomain inhibitor with broad activity against all eight BET bromodomains. Detailed cellular activity data are not extensively documented in the available literature. |
| ln Vivo |
Following therapy, Clb, LBF, Vss, t1/2 (iv), and F values of 23 mL/min/kg, 19%, 1.9 L/kg, and 51% were observed in I-BET282 (male CD1 mice; 3 mg/kg-po; 1 mg/kg-iv). AUC0-t, Cmax, and Tmax values of I-BET282 (male Wistar Han rats; 1 mg/kg; oral) were 467 ng·h/mL, 125 ng/mL, and 1 hour, respectively [1].
In vivo activity data for BET-IN-1 are not extensively documented in the public domain. As a pan-BET bromodomain inhibitor, the compound is expected to show anticancer activity in vivo by inhibiting BET-mediated transcriptional regulation of oncogenes. BET inhibitors as a class have demonstrated efficacy in various cancer models. Further in vivo studies would be needed to characterize the compound's pharmacokinetic and efficacy profile. |
| Enzyme Assay |
The in vitro bromodomain binding assay uses recombinant BET bromodomain proteins (BRD2 BD1/BD2, BRD3 BD1/BD2, BRD4 BD1/BD2) and a fluorescently labeled acetylated histone peptide substrate. The assay measures the displacement of the labeled peptide by the test compound using fluorescence polarization or AlphaScreen technology. pIC₅0 values are calculated from dose-response curves. Selectivity against other bromodomain-containing proteins is assessed using similar assays.
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| Cell Assay |
For in vitro cell-based assays, cancer cell lines are cultured and treated with BET-IN-1 at various concentrations. Cell viability is measured using MTT, CellTiter-Glo, or other proliferation assays. Target engagement is confirmed by assessing the expression of BET-regulated genes (such as MYC) by qRT-PCR or Western blot. BRD4 protein levels or occupancy at target gene promoters may be assessed by chromatin immunoprecipitation (ChIP). Experiments are typically performed in triplicate.
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| Animal Protocol |
In vivo animal studies for BET-IN-1 would typically involve xenograft mouse models using various cancer cell lines. Tumor-bearing mice are administered the compound orally or intraperitoneally at various doses. Tumor volume is measured periodically, and tumor growth inhibition is assessed relative to vehicle-treated controls. At study termination, tumors are harvested for analysis of BET target gene expression and proliferation markers. Pharmacokinetic studies may also be performed.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of BET-IN-1 are not extensively documented in the available literature. The compound has molecular weight 450.5 and molecular formula C2₅H30N4O4. The IUPAC name is 4-[8-methoxy-1-[(2R)-1-methoxypropan-2-yl]-2-(oxan-4-yl)imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole. Purity is typically >98%. Storage at -20degC for powder (3 years) or -20degC for solution (6 months) is recommended. Further PK parameters would require dedicated studies.
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| Toxicity/Toxicokinetics |
Toxicological data for BET-IN-1 are not well characterized in the public domain. As a research chemical, standard safety precautions should be observed. The compound is for laboratory use only and not intended for human therapeutic applications. BET inhibitors as a class may have potential toxicities including gastrointestinal effects and bone marrow suppression. Comprehensive toxicity profiling would be required for therapeutic development.
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| References | |
| Additional Infomation |
BET-IN-1 (CAS# 1422554-34-4) is a pan-BET bromodomain inhibitor also known as I-BET282. It is an oxazole derivative extracted from patent WO/2013024104A1. The compound shows pIC₅0 values of 6.4-7.7 for BRD2, BRD3, and BRD4 bromodomains. It is used in epigenetic research and is not approved for clinical use.
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| Molecular Formula |
C25H30N4O4
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|---|---|
| Molecular Weight |
450.530106067657
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| Exact Mass |
450.226
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| CAS # |
1422554-34-4
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| Related CAS # |
I-BET282E;2885162-99-0
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| PubChem CID |
71258968
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| Appearance |
White to off-white solid powder
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| Density |
1.3±0.1 g/cm3
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| Boiling Point |
613.9±55.0 °C at 760 mmHg
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| Flash Point |
325.1±31.5 °C
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| Vapour Pressure |
0.0±1.7 mmHg at 25°C
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| Index of Refraction |
1.645
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| LogP |
2.77
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
7
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| Rotatable Bond Count |
6
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| Heavy Atom Count |
33
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| Complexity |
650
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| Defined Atom Stereocenter Count |
1
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| SMILES |
CC1=C(C(=NO1)C)C2=C(C=C3C(=C2)N=CC4=C3N(C(=N4)C5CCOCC5)[C@H](C)COC)OC
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| InChi Key |
HYPXHDJBILNWLI-CQSZACIVSA-N
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| InChi Code |
InChI=1S/C25H30N4O4/c1-14(13-30-4)29-24-18-11-22(31-5)19(23-15(2)28-33-16(23)3)10-20(18)26-12-21(24)27-25(29)17-6-8-32-9-7-17/h10-12,14,17H,6-9,13H2,1-5H3/t14-/m1/s1
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| Chemical Name |
4-[8-methoxy-1-[(2R)-1-methoxypropan-2-yl]-2-(oxan-4-yl)imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole
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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 |
| 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 (~221.96 mM)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (5.55 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 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. Solubility in Formulation 2: ≥ 2.5 mg/mL (5.55 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 25.0 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: ≥ 2.5 mg/mL (5.55 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 | 2.2196 mL | 11.0980 mL | 22.1961 mL | |
| 5 mM | 0.4439 mL | 2.2196 mL | 4.4392 mL | |
| 10 mM | 0.2220 mL | 1.1098 mL | 2.2196 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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