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Dabigatran

CAT: 1568-C16693-01Size: 10 mgDry Ice: YesHazardous: No
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CAT#:1568-C16693-01Size:10 mg
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CAS Number
211914-51-1
Synonyms
BIBR 953
SKU
C16693-10mg
Target
Thrombin
Applications
Proteases
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
Additionnal Information
Dabigatran is a potent nonpeptide thrombin inhibitor with an IC50 of 9.3 nM in a cell-free assay.
Storage Conditions
2 years -80 in solvent

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
163591Dabigatran
CS-O-45525Dabigatran 13CD3
HY-10163R-01Dabigatran (Standard)
007467Dabigatran-d3

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