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| SKU | Size | Availability |
Price | Qty |
|---|---|---|---|---|
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D646788-1mg
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1mg |
Available within 8-12 weeks(?)
Production requires sourcing of materials. We appreciate your patience and understanding.
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$258.90
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D646788-5mg
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5mg |
Available within 8-12 weeks(?)
Production requires sourcing of materials. We appreciate your patience and understanding.
|
$883.90
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| Synonyms | HY-10163S1 | Dabigatran-d3 | N-{2-[(4-Carbamimidoylanilino)methyl]-1-(~2~H_3_)methyl-1H-benzimidazole-5-carbonyl}-N-pyridin-2-yl-beta-alanine | 1246817-44-6 | 3-[[2-[(4-carbamimidoylanilino)methyl]-1-(trideuteriomethyl)benzimidazole-5-carbonyl]-pyridin-2- |
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| Biochemical and Physiological Mechanisms | Dabigatran-d 3 is the deuterium labeled Dabigatran. Dabigatran (BIBR 953), an oral anticoagulant, is a reversible, potent, competitive direct thrombin inhibitor (Ki=4.5 nM). Dabigatran (BIBR 953) also inhibits thrombin-induced platelet aggregation (IC50=1 |
| Storage Temp | Store at -20°C |
| Shipped In |
Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available. |
| Product Description |
Dabigatran-d 3 is the deuterium labeled Dabigatran. Dabigatran (BIBR 953), an oral anticoagulant, is a reversible, potent, competitive direct thrombin inhibitor (Ki=4.5 nM). Dabigatran (BIBR 953) also inhibits thrombin-induced platelet aggregation (IC50=10 nM). In Vitro Stable heavy isotopes of hydrogen, carbon, and other elements have been incorporated into drug molecules, largely as tracers for quantitation during the drug development process. Deuteration has gained attention because of its potential to affect the pharmacokinetic and metabolic profiles of drugs. MCE has not independently confirmed the accuracy of these methods. They are for reference only. Form:Solid |
Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzimidazoles |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzimidazoles |
| Alternative Parents | Phenylalkylamines Aniline and substituted anilines Secondary alkylarylamines Pyridines and derivatives N-substituted imidazoles Imidolactams Tertiary carboxylic acid amides Heteroaromatic compounds Amino acids Monocarboxylic acids and derivatives Carboxylic acids Carboximidamides Carboxamidines Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzimidazole - Aniline or substituted anilines - Phenylalkylamine - Secondary aliphatic/aromatic amine - Aralkylamine - Monocyclic benzene moiety - N-substituted imidazole - Pyridine - Benzenoid - Imidolactam - Azole - Heteroaromatic compound - Tertiary carboxylic acid amide - Imidazole - Amino acid or derivatives - Amino acid - Carboxamide group - Carboximidamide - Secondary amine - Azacycle - Amidine - Carboxylic acid amidine - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Amine - Carbonyl group - Organic nitrogen compound - Organonitrogen compound - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds). |
| External Descriptors | Not available |
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| IUPAC Name | 3-[[2-[(4-carbamimidoylanilino)methyl]-1-(trideuteriomethyl)benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid |
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| INCHI | InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)/i1D3 |
| InChIKey | YBSJFWOBGCMAKL-FIBGUPNXSA-N |
| Smiles | CN1C2=C(C=C(C=C2)C(=O)N(CCC(=O)O)C3=CC=CC=N3)N=C1CNC4=CC=C(C=C4)C(=N)N |
| Isomeric SMILES | [2H]C([2H])([2H])N1C2=C(C=C(C=C2)C(=O)N(CCC(=O)O)C3=CC=CC=N3)N=C1CNC4=CC=C(C=C4)C(=N)N |
| Molecular Weight | 474.53 |
| Reaxy-Rn | 9168207 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9168207&ln= |
| Molecular Weight | 474.500 g/mol |
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| XLogP3 | 1.700 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 9 |
| Exact Mass | 474.221 Da |
| Monoisotopic Mass | 474.221 Da |
| Topological Polar Surface Area | 150.000 Ų |
| Heavy Atom Count | 35 |
| Formal Charge | 0 |
| Complexity | 757.000 |
| Isotope Atom Count | 3 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |