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Dabigatran ethyl ester

Thrombin activity inhibitor CAS# 429658-95-7

Dabigatran ethyl ester

Catalog No. BCC1512----Order now to get a substantial discount!

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Dabigatran ethyl ester: 5mg $161 In Stock
Dabigatran ethyl ester: 10mg Please Inquire In Stock
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Chemical structure

Dabigatran ethyl ester

3D structure

Chemical Properties of Dabigatran ethyl ester

Cas No. 429658-95-7 SDF Download SDF
PubChem ID 446804 Appearance Powder
Formula C27H29N7O3 M.Wt 499.56
Type of Compound N/A Storage Desiccate at -20°C
Solubility DMSO : < 1 mg/mL (insoluble or slightly soluble)
Chemical Name ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
SMILES CCOC(=O)CCN(C1=CC=CC=N1)C(=O)C2=CC3=C(C=C2)N(C(=N3)CNC4=CC=C(C=C4)C(=N)N)C
Standard InChIKey BGLLICFSSKPUMR-UHFFFAOYSA-N
Standard InChI InChI=1S/C27H29N7O3/c1-3-37-25(35)13-15-34(23-6-4-5-14-30-23)27(36)19-9-12-22-21(16-19)32-24(33(22)2)17-31-20-10-7-18(8-11-20)26(28)29/h4-12,14,16,31H,3,13,15,17H2,1-2H3,(H3,28,29)
General tips For obtaining a higher solubility , please warm the tube at 37 ℃ and shake it in the ultrasonic bath for a while.Stock solution can be stored below -20℃ for several months.
We recommend that you prepare and use the solution on the same day. However, if the test schedule requires, the stock solutions can be prepared in advance, and the stock solution must be sealed and stored below -20℃. In general, the stock solution can be kept for several months.
Before use, we recommend that you leave the vial at room temperature for at least an hour before opening it.
About Packaging 1. The packaging of the product may be reversed during transportation, cause the high purity compounds to adhere to the neck or cap of the vial.Take the vail out of its packaging and shake gently until the compounds fall to the bottom of the vial.
2. For liquid products, please centrifuge at 500xg to gather the liquid to the bottom of the vial.
3. Try to avoid loss or contamination during the experiment.
Shipping Condition Packaging according to customer requirements(5mg, 10mg, 20mg and more). Ship via FedEx, DHL, UPS, EMS or other couriers with RT, or blue ice upon request.

Biological Activity of Dabigatran ethyl ester

Descriptionethyl ester of Dabigatran, which is an emerging oral anticoagulant which is a direct inhibitor of thrombin activity. IC50 value: Target: thrombin Dabigatran provides a stable anticoagulation effect without any need to perform periodical laboratory controls. Of note, there is a growing amount of clinical evidence which shows its safety and efficacy. For these reasons, Dabigatran may suppose a revolution in oral anticoagulation. Dabigatran etexilate was rapidly converted to Dabigatran, with peak plasma dabigatran concentrations being attained after approximately 1.5 h; the bioavailability of Dabigatran after p.o. administration of Dabigatran etexilate was 7.2%.

References:
[1]. Simon Michaelis, Anett Marais, Anna K. Schrey, et al. Dabigatran and Dabigatran Ethyl Ester: Potent Inhibitors of Ribosyldihydronicotinamide Dehydrogenase (NQO2). J. Med. Chem., 2012, 55 (8):3934-3944 [2]. Preetpal Singh Sidhu,Aiye Liang, Akul Y. Mehta,et al. Rational Design of Potent, Small, Synthetic Allosteric Inhibitors of Thrombin. J Med Chem. 2011; 54(15): 5522-5531. [3]. Santiago Redondo, Maria-Paz Martínez, Marta Ramajo, et al. Pharmacological basis and clinical evidence of dabigatran therapy. J Hematol Oncol. 2011; 4: 53. [4]. Stefan Blech, Thomas Ebner, Eva Ludwig-Schwellinger,et al. The Metabolism and Disposition of the Oral Direct Thrombin Inhibitor, Dabigatran, in Humans. DMD ,2008 , 36 (2) 386-399 [5]. Dabigatran

Dabigatran ethyl ester Dilution Calculator

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Dabigatran ethyl ester Molarity Calculator

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Preparing Stock Solutions of Dabigatran ethyl ester

1 mg 5 mg 10 mg 20 mg 25 mg
1 mM 2.0018 mL 10.0088 mL 20.0176 mL 40.0352 mL 50.044 mL
5 mM 0.4004 mL 2.0018 mL 4.0035 mL 8.007 mL 10.0088 mL
10 mM 0.2002 mL 1.0009 mL 2.0018 mL 4.0035 mL 5.0044 mL
50 mM 0.04 mL 0.2002 mL 0.4004 mL 0.8007 mL 1.0009 mL
100 mM 0.02 mL 0.1001 mL 0.2002 mL 0.4004 mL 0.5004 mL
* Note: If you are in the process of experiment, it's necessary to make the dilution ratios of the samples. The dilution data above is only for reference. Normally, it's can get a better solubility within lower of Concentrations.

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Background on Dabigatran ethyl ester

Dabigatran is an emerging oral anticoagulant which is a direct inhibitor of thrombin activity. Dabigatran provides a stable anticoagulation effect without any need to perform periodical laboratory controls. Of note, there is a growing amount of clinical evidence which shows its safety and efficacy. For these reasons, Dabigatran may suppose a revolution in oral anticoagulation. Dabigatran etexilate was rapidly converted to Dabigatran, with peak plasma dabigatran concentrations being attained after approximately 1.5 h; the bioavailability of Dabigatran after p.o. administration of Dabigatran etexilate was 7.2%.

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References on Dabigatran ethyl ester

Dabigatran and dabigatran ethyl ester: potent inhibitors of ribosyldihydronicotinamide dehydrogenase (NQO2).[Pubmed:22494098]

J Med Chem. 2012 Apr 26;55(8):3934-44.

Recent studies have revealed that compounds believed to be highly selective frequently address multiple target proteins. We investigated the protein interaction profile of the widely prescribed thrombin inhibitor dabigatran (1), resulting in the identification and subsequent characterization of an additional target enzyme. Our findings are based on an unbiased functional proteomics approach called capture compound mass spectrometry (CCMS) and were confirmed by independent biological assays. 1 was shown to specifically bind ribosyldihydronicotinamide dehydrogenase (NQO2), a detoxification oxidoreductase. Molecular dockings predicted and biological experiments confirmed that Dabigatran ethyl ester (2) inhibits NQO2 even more effectively than the parent 1 itself. Our data show that 1 and 2 are inhibitors of NQO2, thereby revealing a possible new aspect in the mode of action of 1. We present a workflow employing chemical proteomics, molecular modeling, and functional assays by which a compound's protein-interaction profile can be determined and used to tune the binding affinity.

Description

Dabigatran ethyl ester is an emerging oral anticoagulant which is a direct inhibitor of thrombin activity.

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