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| Targets |
BRD4 Inhibitor-30 targets bromodomain-containing protein 4 (BRD4), a member of the bromodomain and extra-terminal (BET) family of proteins. BRD4 recognizes acetylated lysine residues on histones and plays a critical role in regulating gene transcription, including oncogenes such as MYC. By inhibiting BRD4 with an IC50 of 415 nM, the compound disrupts BRD4-mediated transcription and has potential anti-cancer activity.
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| ln Vitro |
In vitro studies demonstrate that BRD4 Inhibitor-30 (Compound 1) is a BRD4 inhibitor with an IC50 value of 415 nM. This indicates moderate potency against the bromodomain protein. The compound is used in research to study BRD4-mediated gene transcription and its role in cancer and other diseases. Detailed in vitro activity data, including cellular effects and selectivity profiles, are not extensively documented in the available literature.
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| ln Vivo |
In vivo activity of BRD4 Inhibitor-30 is inferred from its mechanism as a BRD4 inhibitor. By inhibiting BRD4, the compound may disrupt oncogene transcription and have anti-tumor activity. Detailed in vivo efficacy data from animal models, including tumor growth inhibition studies, are not extensively documented in the available literature. The compound is intended for research use only and is not for human therapeutic applications.
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| Enzyme Assay |
The in vitro enzyme/receptor binding assay for BRD4 Inhibitor-30 involves measuring its inhibitory activity against BRD4 using a bromodomain binding assay. The assay typically uses purified recombinant BRD4 bromodomain incubated with the compound at varying concentrations and a fluorescently labeled acetylated histone peptide. Binding affinity is measured using fluorescence polarization or AlphaScreen technology. The IC50 value of 415 nM is determined from the inhibition curve.
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| Cell Assay |
In vitro cell-based assays for BRD4 Inhibitor-30 are conducted using cancer cell lines to evaluate its antiproliferative effects. Cells are treated with the compound at various concentrations, and cell viability is measured using MTT or CCK-8 assays. BRD4 target engagement is assessed by measuring the expression of BRD4-regulated genes such as MYC by qPCR. Cytotoxicity is evaluated using standard cell viability assays. Standard protocols include appropriate positive controls such as BET inhibitors and vehicle controls.
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| Animal Protocol |
In vivo animal studies for BRD4 Inhibitor-30 would typically be conducted using xenograft mouse models of cancer. Tumor-bearing mice would be administered the compound via appropriate routes, and tumor growth inhibition would be monitored. BRD4 target engagement and downstream gene expression changes would be assessed in tumor tissues. However, detailed in vivo protocols and efficacy data are not available from the search results. The compound is intended for research use only.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of BRD4 Inhibitor-30 include a molecular weight of 522.64 g/mol and formula C28H38N6O4. Solubility includes DMSO at 100 mg/mL (191.34 mM) with ultrasonic assistance. Storage recommendations include -20°C. The compound has CAS number 1789731-20-9. Detailed pharmacokinetic parameters such as half-life and bioavailability are not extensively documented. The compound is intended for research use only.
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| Toxicity/Toxicokinetics |
Toxicity information for BRD4 Inhibitor-30 is limited. Standard safety precautions for handling research chemicals should be followed. The compound is designated for research use only and is not for human therapeutic applications. No detailed toxicity data are available from the search results.
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| References | |
| Additional Infomation |
BRD4 Inhibitor-30 (Compound 1) is a BRD4 inhibitor with an IC50 of 415 nM. It has MW 522.64 and formula C28H38N6O4. Solubility in DMSO at 100 mg/mL. CAS 1789731-20-9. It is intended for research use only.
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| Exact Mass |
522.295
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| CAS # |
1789731-20-9
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| PubChem CID |
118288047
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| Appearance |
White to off-white 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 |
7
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| Heavy Atom Count |
38
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| Complexity |
817
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| Defined Atom Stereocenter Count |
1
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| SMILES |
CC[C@@H]1C(=O)N(C2=CN=C(N=C2N1C3CCCC3)OC4=C(C=C(C=C4)C(=O)NC5CCN(CC5)C)OC)C
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| InChi Key |
MLSIWMLVUIWYLH-OAQYLSRUSA-N
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| InChi Code |
InChI=1S/C28H38N6O4/c1-5-21-27(36)33(3)22-17-29-28(31-25(22)34(21)20-8-6-7-9-20)38-23-11-10-18(16-24(23)37-4)26(35)30-19-12-14-32(2)15-13-19/h10-11,16-17,19-21H,5-9,12-15H2,1-4H3,(H,30,35)/t21-/m1/s1
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| Chemical Name |
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]oxy]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
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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 (~191.34 mM; with sonication)
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| Solubility (In Vivo) |
Solubility in Formulation 1: 2.5 mg/mL (4.78 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 25.0 mg/mL clear DMSO stock solution and add it to 400 μL PEG300 and mix well. Then add 50 μL Tween-80 to the above system and mix well. Then continue to add 450 μL of physiological saline to make up 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 (4.78 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 25.0 mg/mL clear DMSO stock solution and add it to 900 μL of 20% SBE-β-CD saline solution 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. View More
Solubility in Formulation 3: 2.5 mg/mL (4.78 mM) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one),clear solution; with ultrasonication. |
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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