Dabigatran ethyl esterThrombin activity inhibitor CAS# 429658-95-7 |
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Quality Control & MSDS
Number of papers citing our products
Chemical structure
3D structure
| 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. |
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| 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. |
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| 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. | ||
| Description | ethyl 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: | |||||
Dabigatran ethyl ester Dilution Calculator
Dabigatran ethyl ester Molarity Calculator
| 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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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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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.
