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Dabigatran etexilate

CAT: 0804-HY-10274-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-10274-01Size:5 mg
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Description
Dabigatran etexilate (BIBR 1048) is an orally active proagent of Dabigatran (a direct inhibitor of thrombin) . Dabigatran etexilate has anticoagulant effects and is used for the prophylaxis of venousthromboembolism and stroke due to atrial fibrillation[1].
CAS Number
211915-06-9
Product Name Alternative
BIBR 1048
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Thrombin
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
COVID-19-immunoregulation
Field of Research
Cardiovascular Disease
Assay Protocol
https://www.medchemexpress.com/Dabigatran-etexilate.html
Concentration
10mM
Purity
99.86
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=C(N(C1=NC=CC=C1)CCC(OCC)=O)C2=CC=C3C(N=C(N3C)CNC4=CC=C(C(NC(OCCCCCC)=O)=N)C=C4)=C2
Molecular Formula
C34H41N7O5
Molecular Weight
627.73
Precautions
H302, H315, H319, H335
References & Citations
[1]Wienen W, et al. In-vitro profile and ex-vivo anticoagulant activity of the direct thrombin inhibitor dabigatran and its orally activeprodrug, dabigatran etexilate. Thromb Haemost. 2007 Jul;98 (1) :155-62.|[2]Blair HA, Keating GM. Dabigatran Etexilate: A Review in Nonvalvular Atrial Fibrillation. Drugs. 2017;77 (3) :331-344.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
Launched
Citation 01
Biochem Pharmacol. 2016 Nov 1:119:76-84.|Elife. 2022 Mar 23:11:e77444.|J Nanobiotechnology. 2025 Nov 20;23 (1) :724.|J Chromatogr Sci. 2016 Jul 29;54 (9) :1648-1651.

Chemical Information

Dabigatran Etexilate

Dabigatran etexilate is an oral prodrug that is hydrolyzed to the competitive and reversible direct thrombin inhibitor [dabigatran]. Dabigatran etexilate may be used to decrease the risk of venous thromboembolic events in patients in whom anticoagulation therapy is indicated. In contrast to warfarin, because its anticoagulant effects are predictable, lab monitoring is not necessary. Dabigatran etexilate was approved by the FDA in 2010.

CAS Number211915-06-9
PubChem CID135565674
IUPAC Nameethyl 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
Molecular FormulaC34H41N7O5
Molecular Weight627.7
XLogP5.3
Topological Polar Surface Area152
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count18
Heavy Atom Count46
Formal Charge0
Complexity991
SMILES
CCCCCCOC(=O)NC(=N)C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)N(CCC(=O)OCC)C4=CC=CC=N4
InChI
InChI=1S/C34H41N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44)
InChIKey
KSGXQBZTULBEEQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Dabigatran Etexilate
CAS: 211915-06-9
CID: 135565674
Formula: C34H41N7O5
MW: 627.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight627.7
XLogP35.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count18
Exact Mass627.31691743
Monoisotopic Mass627.31691743
Topological Polar Surface Area152 Ų
Heavy Atom Count46
Formal Charge0
Complexity991
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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