BET bromodomain inhibitor 1

Name: BET bromodomain inhibitor 1
Brand: MedChemExpress
SKU: HY-131061
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製品番号: HY-131061 純度: 99.67%: Data Sheet SDS COA 取扱説明書
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BET bromodomain inhibitor 1 is an orally active, selective bromodomain and extra-terminal (BET) bromodomain inhibitor with an IC₅₀ of 2.6 nM for BRD4. BET bromodomain inhibitor 1 binds to BRD2(2), BRD3(2), BRD4(1), BRD4(2), and BRDT(2) with high affinities (K_d values of 1.3 nM, 1.0 nM, 3.0 nM, 1.6 nM, 2.1 nM, respectively). bromodomain inhibitor 1 has anti-cancer activity.

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BET bromodomain inhibitor 1 構造式

CAS 番号 : 2411226-02-1

容量	価格（税別）	在庫状況	数量
Solid + Solvent (Highly Recommended)
10 mM * 1 mL in DMSO ready for reconstitution	USD 173	在庫あり	Estimated Time of Arrival: December 31
Solution
10 mM * 1 mL in DMSO	USD 173	在庫あり	Estimated Time of Arrival: December 31
Solid
5 mg	$171	在庫あり	Estimated Time of Arrival: December 31
10 mg	$275	在庫あり	Estimated Time of Arrival: December 31
25 mg	$550	在庫あり	Estimated Time of Arrival: December 31
50 mg	$853	在庫あり	Estimated Time of Arrival: December 31
100 mg	$1282	在庫あり	Estimated Time of Arrival: December 31
200 mg		お問い合わせ
500 mg		お問い合わせ

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製品説明

IC₅₀ & Target^[1]

BRD4

2.6 nM (IC₅₀)

BRD2(2)

1.3 nM (Kd)

BRD3(2)

1.0 nM (Kd)

BRD4(1)

3.0 nM (Kd)

BRD4(2)

1.6 nM (Kd)

BRDT(2)

2.1 nM (Kd)

Cellular Effect

Cell Line	Type	Value	Description	References
Kasumi 1	IC₅₀	7.4 nM Compound: 38	Antiproliferative activity against human Kasumi-1 cells assessed as reduction in cell viability measured after 72 hrs by Celltitre-glo luminescence assay Antiproliferative activity against human Kasumi-1 cells assessed as reduction in cell viability measured after 72 hrs by Celltitre-glo luminescence assay	[PMID: 32208600]
MM1.S	IC₅₀	15.9 nM Compound: 38	Antiproliferative activity against human MM1S cells assessed as reduction in cell viability measured after 72 hrs by Celltitre-glo luminescence assay Antiproliferative activity against human MM1S cells assessed as reduction in cell viability measured after 72 hrs by Celltitre-glo luminescence assay	[PMID: 32208600]
MV4-11	IC₅₀	2.4 nM Compound: 38	Antiproliferative activity against human MV4-11 cells assessed as reduction in cell viability measured after 72 hrs by Celltitre-glo luminescence assay Antiproliferative activity against human MV4-11 cells assessed as reduction in cell viability measured after 72 hrs by Celltitre-glo luminescence assay	[PMID: 32208600]
RS4-11	IC₅₀	22.1 nM Compound: 38	Antiproliferative activity against human RS4:11 cells assessed as reduction in cell viability measured after 72 hrs by Celltitre-glo luminescence assay Antiproliferative activity against human RS4:11 cells assessed as reduction in cell viability measured after 72 hrs by Celltitre-glo luminescence assay	[PMID: 32208600]

体外実験

BET bromodomain inhibitor 1 (compound 38; 31.25-125 nM; 24 hours) leads to more pronounced G1-phase cell cycle arrest^[1].
BET bromodomain inhibitor 1 (31.25-500 nM; 6 or 24 hours) is highly effective in inducing dose-dependent inhibition on c-Myc expression and upregulation of p21 levels^[1].
BET bromodomain inhibitor 1 (31.25-125 nM; 6 hours) robustly reduces the expressions of c-Myc, BCL-2, and CDK6^[1].
BET bromodomain inhibitor 1 does not inhibit five cytochrome P450 enzymes (IC₅₀>20 μM)^[1].
BET bromodomain inhibitor 1 demonstrates an excellent selectivity for the BET bromodomain family over other bromodomains, with an ∼1500-fold selectivity for BRD4(1) over EP300 (IC₅₀=3857 nM)^[1].
BET bromodomain inhibitor 1 strongly inhibited the growth of acute myeloid leukemia cell line MV4-11, acute leukemia cell lines Kasumi-1 and RS-4-11, and multiple myeloma cancer cell line MM1.S cells with IC₅₀ values of 2.4, 4.8, 17.6 and 15.1 nM, respectively^[1].

MedChemExpress (MCE) has not independently confirmed the accuracy of these methods. They are for reference only.

Cell Cycle Analysis^[1]

Cell Line:	MV-4-11 cells
Concentration:	31.25, 62.5, 125 nM
Incubation Time:	24 hours
Result:	Led to more pronounced G1-phase cell cycle arrest.

Western Blot Analysis^[1]

Cell Line:	MV-4-11 cells
Concentration:	31.25, 62.5, 125, 250, 500 nM
Incubation Time:	6 or 24 hours
Result:	Induced dose-dependent inhibition on c-Myc expression and upregulation of p21 levels.

RT-PCR^[1]

Cell Line:	MV-4-11 cells
Concentration:	31.25, 62.5, 125 nM
Incubation Time:	6 hours
Result:	Robustly reduced the expressions of c-Myc, BCL-2, and CDK6.

体内実験

BET bromodomain inhibitor 1 (compound 38; 6.25, 12.5 mg/kg; PO; daily ; for 28 days) exhibits stronger antitumor activities and completely inhibits the growth of tumor with a tumor growth inhibition (TGI) of 99.7% at 12.5 mg/kg^[1].
BET bromodomain inhibitor 1 (1 mg/kg; IV) has a T_1/2 of 1.3 and 0.9 hours, a CL of 21.5 and 15.3 mL/min•kg, and a V_ss of 1464 and 782 mL/kg for rats and mouse, respectively^[1].
BET bromodomain inhibitor 1 (3 mg/kg; PO) has a T_1/2 of 3.6 hours, a C_max of 159 ng/mL and an AUC of 884 ng•h/mL for rats^[1].
BET bromodomain inhibitor 1 (1.3 mg/kg; PO) has a T_1/2 of 1.3 hours, a C_max of 399 ng/mL and an AUC of 1710 ng•h/mL for mouse^[1].

MedChemExpress (MCE) has not independently confirmed the accuracy of these methods. They are for reference only.

Animal Model:	An MV4-11 mouse xenograft model^[1]
Dosage:	6.25, 12.5 mg/kg
Administration:	PO; daily ; for 28 days
Result:	Exhibited stronger antitumor activities and completely inhibited the growth of tumor with a tumor growth inhibition (TGI) of 99.7% at 12.5 mg/kg.

Animal Model:	Male SD rats^[1]
Dosage:	1 mg/kg (Pharmacokinetic Analysis)
Administration:	IV
Result:	Had a T_1/2 of 1.3 hours, a CL of 21.5 mL/min•kg, and a V_ss of 1464 mL/kg.

分子量

459.47

分子式

C₂₂H₁₉F₂N₃O₄S

CAS 番号

2411226-02-1

Appearance

Solid

Color

White to off-white

SMILES

O=C1C2=C(C)C=C(C3=CC(CS(=O)(CC)=O)=CN=C3OC4=CC=C(F)C=C4F)N2C=CN1

輸送条件

Room temperature in continental US; may vary elsewhere.

保管条件

Powder	-20°C	3 years
	4°C	2 years
In solvent	-80°C	6 months
	-20°C	1 month

溶剤 & 溶解度

体外:

DMSO : 100 mg/mL (217.64 mM; ultrasonic and warming and heat to 60°C; Hygroscopic DMSO has a significant impact on the solubility of product, please use newly opened DMSO)

Preparing
Stock Solutions

Concentration Solvent Mass	1 mg	5 mg	10 mg

1 mM	2.1764 mL	10.8821 mL	21.7642 mL
5 mM	0.4353 mL	2.1764 mL	4.3528 mL
10 mM	0.2176 mL	1.0882 mL	2.1764 mL

View the Complete Stock Solution Preparation Table

* Please refer to the solubility information to select the appropriate solvent. Once prepared, please aliquot and store the solution to prevent product inactivation from repeated freeze-thaw cycles.
Storage method and period of stock solution: -80°C, 6 months; -20°C, 1 month. When stored at -80°C, please use it within 6 months. When stored at -20°C, please use it within 1 month.

Molarity Calculator
Dilution Calculator

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

Concentration _(start) × Volume _(start) = Concentration _(final) × Volume _(final)

一般には略語で表示されます：C₁V₁ = C₂V₂

濃度 _（開始）

体積 _（開始）

濃度 _（終了）

体積 _（終了）

体内:

Select the appropriate dissolution method based on your experimental animal and administration route.

For the following dissolution methods, please ensure to first prepare a clear stock solution using an In Vitro approach and then sequentially add co-solvents:
To ensure reliable experimental results, the clarified stock solution can be appropriately stored based on storage conditions. As for the working solution for in vivo experiments, it is recommended to prepare freshly and use it on the same day.
The percentages shown for the solvents indicate their volumetric ratio in the final prepared solution. If precipitation or phase separation occurs during preparation, heat and/or sonication can be used to aid dissolution.

Protocol 1

Add each solvent one by one: 10% DMSO 40% PEG300 5% Tween-80 45% Saline
Solubility: ≥ 2.5 mg/mL (5.44 mM); Clear solution

This protocol yields a clear solution of ≥ 2.5 mg/mL (saturation unknown).
Taking 1 mL working solution as an example, add 100 μL DMSO stock solution (25.0 mg/mL) to 400 μL PEG300, and mix evenly; then add 50 μL Tween-80 and mix evenly; then add 450 μL Saline to adjust the volume to 1 mL.
Preparation of Saline: Dissolve 0.9 g sodium chloride in ddH₂O and dilute to 100 mL to obtain a clear Saline solution.
Protocol 2

Add each solvent one by one: 10% DMSO 90% (20% SBE-β-CD in Saline)
Solubility: ≥ 2.5 mg/mL (5.44 mM); Clear solution

This protocol yields a clear solution of ≥ 2.5 mg/mL (saturation unknown).
Taking 1 mL working solution as an example, add 100 μL DMSO stock solution (25.0 mg/mL) to 900 μL 20% SBE-β-CD in Saline, and mix evenly.
Preparation of 20% SBE-β-CD in Saline (4°C, storage for one week): 2 g SBE-β-CD powder is dissolved in 10 mL Saline, completely dissolve until clear.
Protocol 3

Add each solvent one by one: 10% DMSO 90% Corn Oil
Solubility: ≥ 2.5 mg/mL (5.44 mM); Clear solution

This protocol yields a clear solution of ≥ 2.5 mg/mL (saturation unknown). If the continuous dosing period exceeds half a month, please choose this protocol carefully.
Taking 1 mL working solution as an example, add 100 μL DMSO stock solution (25.0 mg/mL) to 900 μL Corn oil, and mix evenly.

In Vivo Dissolution Calculator

Please enter the basic information of animal experiments:

Dosage

mg/kg

Animal weight
(per animal)

Dosing volume
(per animal)

μL

Number of animals

Recommended: Prepare an additional quantity of animals to account for potential losses during experiments.

Please enter your animal formula composition:

DMSO +

Tween-80 +

Saline

Recommended: Keep the proportion of DMSO in working solution below 2% if your animal is weak.

The co-solvents required include: DMSO, . All of co-solvents are available by MedChemExpress (MCE). , Tween 80. All of co-solvents are available by MedChemExpress (MCE).

Calculation results:

Working solution concentration: mg/mL

Method for preparing stock solution: mg drug dissolved in μL DMSO (Stock solution concentration: mg/mL).

The concentration of the stock solution you require exceeds the measured solubility. The following solution is for reference only. If necessary, please contact MedChemExpress (MCE).

Method for preparing in vivo working solution for animal experiments: Take μL DMSO stock solution, add μL . μL , mix evenly, next add μL Tween 80, mix evenly, then add μL Saline.

If the continuous dosing period exceeds half a month, please choose this protocol carefully.

Please ensure that the stock solution in the first step is dissolved to a clear state, and add co-solvents in sequence. You can use ultrasonic heating (ultrasonic cleaner, recommended frequency 20-40 kHz), vortexing, etc. to assist dissolution.

純度とドキュメンテーション

純度: 99.67%

Select Batch:

データシート (285 KB) SDS (252 KB)

COA (258 KB) HNMR (173 KB) LCMS (96 KB)

取扱説明書 (2659 KB)

参考文献

[1]. Zizhou Li, et al. Discovery of 8-Methyl-pyrrolo[1,2- a]pyrazin-1(2 H)-one Derivatives as Highly Potent and Selective Bromodomain and Extra-Terminal (BET) Bromodomain Inhibitors. J Med Chem. 2020 Apr 23;63(8):3956-3975. [Content Brief]

Complete Stock Solution Preparation Table

Optional Solvent	Concentration Solvent Mass	1 mg	5 mg	10 mg	25 mg

DMSO	1 mM	2.1764 mL	10.8821 mL	21.7642 mL	54.4105 mL
	5 mM	0.4353 mL	2.1764 mL	4.3528 mL	10.8821 mL
	10 mM	0.2176 mL	1.0882 mL	2.1764 mL	5.4411 mL
	15 mM	0.1451 mL	0.7255 mL	1.4509 mL	3.6274 mL
	20 mM	0.1088 mL	0.5441 mL	1.0882 mL	2.7205 mL
	25 mM	0.0871 mL	0.4353 mL	0.8706 mL	2.1764 mL
	30 mM	0.0725 mL	0.3627 mL	0.7255 mL	1.8137 mL
	40 mM	0.0544 mL	0.2721 mL	0.5441 mL	1.3603 mL
	50 mM	0.0435 mL	0.2176 mL	0.4353 mL	1.0882 mL
	60 mM	0.0363 mL	0.1814 mL	0.3627 mL	0.9068 mL
	80 mM	0.0272 mL	0.1360 mL	0.2721 mL	0.6801 mL
	100 mM	0.0218 mL	0.1088 mL	0.2176 mL	0.5441 mL