Dabigatran ethyl ester hydrochloride

Name: Dabigatran ethyl ester hydrochloride
Brand: MedChemExpress
SKU: HY-77521
Rating: 4.5 (1 reviews)

Cat. No.: HY-77521: FAQs
Data Sheet SDS Handling Instructions

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Dabigatran ethyl ester hydrochloride is a potent inhibitor of ribosyldihydronicotinamide dehydrogenase (NQO2) with an IC₅₀ value of 0.8 μM and a thrombin inhibitor.

For research use only. We do not sell to patients.

Dabigatran ethyl ester hydrochloride Chemical Structure

CAS No. : 211914-50-0

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Solid + Solvent (Highly Recommended)
10 mM * 1 mL in DMSO ready for reconstitution	USD 71	In-stock	Estimated Time of Arrival: December 31
Solution
10 mM * 1 mL in DMSO	USD 71	In-stock	Estimated Time of Arrival: December 31
Solid
5 mg	USD 60	In-stock	Estimated Time of Arrival: December 31
10 mg	USD 110	In-stock	Estimated Time of Arrival: December 31
25 mg	USD 200	In-stock	Estimated Time of Arrival: December 31
50 mg	USD 350	In-stock	Estimated Time of Arrival: December 31
100 mg	USD 550	In-stock	Estimated Time of Arrival: December 31
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Based on 1 publication(s) in Google Scholar

Other Forms of Dabigatran ethyl ester hydrochloride:

Dabigatran (ethyl ester) In-stock

1 Publications Citing Use of MCE Dabigatran ethyl ester hydrochloride

•Biochem Pharmacol. 2016 Nov 1;119:76-84. [Abstract]

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Biological Activity
Protocol
Purity & Documentation
References
Customer Review

Description

Dabigatran ethyl ester hydrochloride is a potent inhibitor of ribosyldihydronicotinamide dehydrogenase (NQO2) with an IC₅₀ value of 0.8 μM and a thrombin inhibitor.

IC₅₀ & Target

IC50: 0.8 μM (NQO2)^[1]

In Vitro

The K_i of dabigatran (ethyl ester hydrochloride) toward NQO2 is 0.9 μM and the IC₅₀ is 0.8 μM. The ethyl ester group of dabigatran (ethyl ester hydrochloride) significantly extends the interaction surface especially with hydrophobic amino acids such as Ile 128 and Met 154. Dabigatran ethyl ester has higher affinity than Dabigatran to both thrombin and NQO2^[1]. Dabigatran is a highly selective, reversible, and potent thrombin inhibitor and is orally available as the prodrug, dabigatran etexilate^[2].

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

In Vivo

Dabigatran (K_i=4.5 nM) could bind to human thrombin selectively, and reversibly to realize a strong and long-lasting anticoagulant effect^[3].

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

Molecular Weight

536.03

Formula

C₂₇H₃₀ClN₇O₃

CAS No.

211914-50-0

Appearance

Solid

Color

White to off-white

SMILES

NC(C1=CC=C(NCC2=NC3=CC(C(N(CCC(OCC)=O)C4=CC=CC=N4)=O)=CC=C3N2C)C=C1)=N.[H]Cl

Shipping

Room temperature in continental US; may vary elsewhere.

Storage

4°C, sealed storage, away from moisture

*In solvent : -80°C, 6 months; -20°C, 1 month (sealed storage, away from moisture)

Solvent & Solubility

In Vitro:

DMSO : ≥ 50 mg/mL (93.28 mM; Hygroscopic DMSO has a significant impact on the solubility of product, please use newly opened DMSO)

H₂O : 5 mg/mL (9.33 mM; Need ultrasonic)

*"≥" means soluble, but saturation unknown.

Preparing
Stock Solutions

Concentration Solvent Mass	1 mg	5 mg	10 mg

1 mM	1.8656 mL	9.3278 mL	18.6557 mL
5 mM	0.3731 mL	1.8656 mL	3.7311 mL
10 mM	0.1866 mL	0.9328 mL	1.8656 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 (sealed storage, away from moisture). When stored at -80°C, please use it within 6 months. When stored at -20°C, please use it within 1 month.

* Note: If you choose water as the stock solution, please dilute it to the working solution, then filter and sterilize it with a 0.22 μm filter before use.

Molarity Calculator
Dilution Calculator

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

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

This equation is commonly abbreviated as: C₁V₁ = C₂V₂

Concentration _(start)

Volume _(start)

Concentration _(final)

Volume _(final)

In Vivo:

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 (4.66 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 (4.66 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 (4.66 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).

*In solvent : -80°C, 6 months; -20°C, 1 month (sealed storage, away from moisture)

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.

Purity & Documentation

Data Sheet (275 KB) SDS (393 KB) Handling Instructions (2659 KB)

References

[1]. Michaelis S, et al. Dabigatran and dabigatran ethyl ester: potent inhibitors of ribosyldihydronicotinamide dehydrogenase (NQO2). J Med Chem. 2012 Apr 26;55(8):3934-44. [Content Brief]

[2]. Eisert WG, et al. Dabigatran: an oral novel potent reversible nonpeptide inhibitor of thrombin. Arterioscler Thromb Vasc Biol. 2010 Oct;30(10):1885-9. [Content Brief]

[3]. Hauel NH, et al. Structure-based design of novel potent nonpeptide thrombin inhibitors. J Med Chem. 2002 Apr 25;45(9):1757-66. [Content Brief]

Kinase Assay
^[1]

NQO2 (0.5 μM) is incubated with the substrate mitomycin C (50 μM) and four different Dabigatran concentrations in 100 mM potassium phosphate buffer (pH 5.8) at room temperature for 5 min prior to the addition of NADH (in increasing concentrations) as a cosubstrate and photometric monitoring at 340 nm for 30 min at rt. K_i values are determined. Data generated are used to calculate the IC₅₀ of inhibition of NQO2 activity^[1].

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

References

[1]. Michaelis S, et al. Dabigatran and dabigatran ethyl ester: potent inhibitors of ribosyldihydronicotinamide dehydrogenase (NQO2). J Med Chem. 2012 Apr 26;55(8):3934-44. [Content Brief]

[2]. Eisert WG, et al. Dabigatran: an oral novel potent reversible nonpeptide inhibitor of thrombin. Arterioscler Thromb Vasc Biol. 2010 Oct;30(10):1885-9. [Content Brief]

[3]. Hauel NH, et al. Structure-based design of novel potent nonpeptide thrombin inhibitors. J Med Chem. 2002 Apr 25;45(9):1757-66. [Content Brief]

Complete Stock Solution Preparation Table

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

H₂O / DMSO	1 mM	1.8656 mL	9.3278 mL	18.6557 mL	46.6392 mL
H₂O / DMSO	5 mM	0.3731 mL	1.8656 mL	3.7311 mL	9.3278 mL
DMSO	10 mM	0.1866 mL	0.9328 mL	1.8656 mL	4.6639 mL
	15 mM	0.1244 mL	0.6219 mL	1.2437 mL	3.1093 mL
	20 mM	0.0933 mL	0.4664 mL	0.9328 mL	2.3320 mL
	25 mM	0.0746 mL	0.3731 mL	0.7462 mL	1.8656 mL
	30 mM	0.0622 mL	0.3109 mL	0.6219 mL	1.5546 mL
	40 mM	0.0466 mL	0.2332 mL	0.4664 mL	1.1660 mL
	50 mM	0.0373 mL	0.1866 mL	0.3731 mL	0.9328 mL
	60 mM	0.0311 mL	0.1555 mL	0.3109 mL	0.7773 mL
	80 mM	0.0233 mL	0.1166 mL	0.2332 mL	0.5830 mL

* Note: If you choose water as the stock solution, please dilute it to the working solution, then filter and sterilize it with a 0.22 μm filter before use.