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Dabigatran

CAT: 0013-GTR19162786-07Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19162786-07Size:100 mg
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Description
A reversible and selective, direct thrombin inhibitor (DTI) with Ki value of 4.5 nM; an anticoagulant agent used to prevent stroke with atrial fibrillation.Thrombosis Approved (In Vitro) :Dabigatran (BIBR 953) shows concentration-dependent anticoagulant effects in various species in vitro, doubling the activated partial thromboplastin time (aPTT), prothrombin time (PT) and ecarin clotting time (ECT) in human platelet-poor plasma at concentrations of 0.23, 0.83 and 0.18 μM, respectively. (In Vivo) :Dabigatran (0.01-0.1 mg/kg; i.v.) inhibits clot formation with an ED50 of 0.033 mg/kg in Wessler model.
CAS Number
211914-51-1
Product Name Alternative
BIBR 953 | BIBR 953ZW | BIBR953 | BIB-953
Purity
>98% (HPLC)
Solubility
DMSO: < 1 mg/mL; H2O: < 1 mg/mL
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
Molecular Formula
C25H25N7O3
Molecular Weight
471.5111
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.
Other Product Names
β-Alanine, N-[[2-[[[4- (aminoiminomethyl) phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-

Chemical Information

Dabigatran

Dabigatran is an aromatic amide obtained by formal condensation of the carboxy group of 2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazole-5-carboxylic acid with the secondary amoino group of N-pyridin-2-yl-beta-alanine. The active metabolite of the prodrug dabigatran etexilate, it acts as an anticoagulant which is used for the prevention of stroke and systemic embolism. It has a role as an anticoagulant, an EC 3.4.21.5 (thrombin) inhibitor and an EC 1.10.99.2 [ribosyldihydronicotinamide dehydrogenase (quinone)] inhibitor. It is a member of benzimidazoles, a beta-alanine derivative, a member of pyridines, a carboxamidine and an aromatic amide.

CAS Number211914-51-1
PubChem CID216210
IUPAC Name3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid
Molecular FormulaC25H25N7O3
Molecular Weight471.5
XLogP1.7
Topological Polar Surface Area150
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Heavy Atom Count35
Formal Charge0
Complexity757
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
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)
InChIKey
YBSJFWOBGCMAKL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Dabigatran
CAS: 211914-51-1
CID: 216210
Formula: C25H25N7O3
MW: 471.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight471.5
XLogP31.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Exact Mass471.20188768
Monoisotopic Mass471.20188768
Topological Polar Surface Area150 Ų
Heavy Atom Count35
Formal Charge0
Complexity757
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

Alternative Products

CatalogName
T6295-01Dabigatran

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