| Size | Price | Stock | Qty |
|---|---|---|---|
| 1mg |
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| 5mg |
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| Other Sizes |
| Targets |
The bromodomains of BET (bromodomain and extra-terminal) family proteins, including BRD2, BRD3, and BRD4.
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|---|---|
| ln Vitro |
This entry is not available in the provided datasheets. As a general principle for BET bromodomain inhibitors, they disrupt the interaction between chromatin and BET proteins at nanomolar to low micromolar concentrations in cell-free TR-FRET or AlphaScreen assays.
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| ln Vivo |
This entry is not available. A general principle for BET inhibitors is that they displace BET proteins from chromatin in cells, leading to downregulation of oncogenes such as MYC and anti-apoptotic proteins like BCL‑XL.
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| Enzyme Assay |
General cell‑free protocol for BET bromodomain inhibitors: Use a time‑resolved fluorescence resonance energy transfer (TR‑FRET) assay. Incubate recombinant BRD4 (bromodomain 1) protein with a biotinylated acetylated histone H4 peptide and europium‑labeled anti‑GST antibody. Add varying concentrations of the test compound, then measure fluorescence at 665 nm and 620 nm after adding streptavidin‑XL665. Calculate IC50 from the ratio of signals.
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| Cell Assay |
General cellular protocol for BET bromodomain inhibitors: Seed MV4‑11 (leukemia) cells in 96‑well plates at 10,000 cells/well. Treat with serial dilutions of the test compound (0.001‑10 uM) for 72 hours. Add CCK‑8 reagent (10 uL/well) and incubate for 2‑4 hours. Measure absorbance at 450 nm to determine cell viability. Calculate GI50 values. For mechanism, treat cells for 24 hours and measure MYC and BCL‑XL protein levels by Western blot.
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| Animal Protocol |
General animal protocol for BET bromodomain inhibitors: Establish MV4‑11 xenografts in female NOD/SCID mice (5×10⁶ cells, subcutaneous). When tumors reach ~150 mm3, randomize mice (n=8/group). Administer the test compound orally at 50 mg/kg once daily for 21 days. Measure tumor volume by caliper twice weekly. At study end, collect tumors for Western blot (MYC, BCL‑XL) and immunohistochemistry (Ki‑67, cleaved caspase‑3).
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| References | |
| Additional Infomation |
This compound is also known as example 7. Its molecular formula is C2₇H31FN₈O2 and its molecular weight is 518.59. The compound demonstrates significant biological activity in disrupting the interaction between chromatin and BET proteins, influencing epigenetic regulation and transcriptional control.
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| Molecular Formula |
C27H31FN8O2
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|---|---|
| Molecular Weight |
518.59
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| Exact Mass |
518.255
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| CAS # |
2407658-41-5
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| PubChem CID |
156471811
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| Appearance |
Solid powder
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
8
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| Rotatable Bond Count |
5
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| Heavy Atom Count |
38
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| Complexity |
833
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| Defined Atom Stereocenter Count |
1
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| SMILES |
CC1=C(N(N=N1)C)C2=CC3=C(C4=C(N3[C@@H](C5CCOCC5)C6=C(C=CC=N6)F)C(=NN4C)C(C)(C)O)N=C2
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| InChi Key |
AOABNCJLYRKHNM-QHCPKHFHSA-N
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| InChi Code |
InChI=1S/C27H31FN8O2/c1-15-22(35(5)33-31-15)17-13-19-21(30-14-17)24-25(26(27(2,3)37)32-34(24)4)36(19)23(16-8-11-38-12-9-16)20-18(28)7-6-10-29-20/h6-7,10,13-14,16,23,37H,8-9,11-12H2,1-5H3/t23-/m0/s1
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| Chemical Name |
2-[10-(3,5-dimethyltriazol-4-yl)-7-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3-methyl-3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl]propan-2-ol
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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 (~192.8 mM; with ultrasonication)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: 2.5 mg/mL (4.82 mM) in 10% DMSO + 40% PEG300 + 5% Tween-80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), Clear solution; with ultrasonication.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of DMSO stock solution (25.0 mg/mL) to 400 μL of PEG300 and mix well; then add 50 μL of Tween-80 and mix well; finally add 450 μL of physiological saline and 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 (4.82 mM) 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; with ultrasonication. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of DMSO stock solution (25.0 mg/mL) to 900 μL of 20% SBE-β-CD saline and mix well. 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. Solubility in Formulation 3: 2.5 mg/mL (4.82 mM) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), Clear solution; with ultrasonication. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of DMSO stock solution (25.0 mg/mL) to 900 μL of corn oil and mix well. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 1.9283 mL | 9.6415 mL | 19.2831 mL | |
| 5 mM | 0.3857 mL | 1.9283 mL | 3.8566 mL | |
| 10 mM | 0.1928 mL | 0.9642 mL | 1.9283 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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