ChemSpider 2D Image | Dabigatran etexilate | C34H41N7O5

Dabigatran etexilate

  • Molecular FormulaC34H41N7O5
  • Average mass627.733 Da
  • Monoisotopic mass627.316895 Da
  • ChemSpider ID4948999

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

211915-06-9 [RN]
2E18WX195X
8028
BIBR-1048MS
Dabigatran etexilate [INN] [USAN] [Wiki]
Dabigatran etexilate
Ethyl N-[(2-{[(4-{N-[(hexyloxy)carbonyl]carbamimidoyl}phenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-2-pyridinyl-β-alaninate [ACD/IUPAC Name]
Ethyl-N-[(2-{[(4-{N-[(hexyloxy)carbonyl]carbamimidoyl}phenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-2-pyridinyl-β-alaninat [German] [ACD/IUPAC Name]
N-[(2-{[(4-{N-[(Hexyloxy)carbonyl]carbamimidoyl}phényl)amino]méthyl}-1-méthyl-1H-benzimidazol-5-yl)carbonyl]-N-2-pyridinyl-β-alaninate d'éthyle [French] [ACD/IUPAC Name]
Pradax [Trade name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIBR 1048 BS RS1 [DBID]
BIBR-1048 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      B01AE07 Wikidata Q20078502
      P261; P262 Biosynth Q-102504
    • Target Organs:

      Thrombin inhibitor TargetMol T0389
    • Chemical Class:

      An aromatic amide obtained by formal condensation of the carboxy group of 2-{[(4-{<element>N</element>'-[(hexyloxy)carbonyl]carbamimidoyl}phenyl)amino]methyl}-1-methyl-1<element>H</element>-benzimidaz ole-5-carboxylic acid with the secondary amino group of ethyl <element>N</element>-pyridin-2-yl-<locant>beta</locant>-alaninate. A prodrug for dabigatran, a thrombin inhibitor and anticoagulant which is used for the prevention of stroke and systemic embolism. ChEBI CHEBI:70746
    • Drug Status:

      approved BIONET-Key Organics BS-1001
    • Bio Activity:

      Angiogenesis TargetMol T0389
      Dabigatran etexilate(BIBR-1048) is the orally active prodrug of dabigatran; Dabigatran is a reversible and selective, direct thrombin inhibitor (DTI) with Ki value of 4.5 nM. MedChem Express
      Dabigatran etexilate(BIBR-1048) is the orally active prodrug of dabigatran; Dabigatran is a reversible and selective, direct thrombin inhibitor (DTI) with Ki value of 4.5 nM.; IC50 Value: 4.5 nM (Ki); 10 nM(Thrombin-induced platelet aggregation) [1]; in vitro: Dabigatran selectively and reversibly inhibited human thrombin(Ki: 4.5 nM) as well as thrombin-induced platelet aggregation (IC(50): 10 nM), while showing no inhibitory effect on other platelet-stimulating agents.Thrombin generation in platelet-poor plasma (PPP), measured as the endogenous thrombin potential (ETP) was inhibited concentration-dependently (IC(50): 0.56 microM). MedChem Express HY-10274
      Dabigatran etexilate(BIBR-1048) is the orally active prodrug of dabigatran; Dabigatran is a reversible and selective, direct thrombin inhibitor (DTI) with Ki value of 4.5 nM.;IC50 Value: 4.5 nM (Ki); 10 nM(Thrombin-induced platelet aggregation) [1];In vitro: Dabigatran selectively and reversibly inhibited human thrombin(Ki: 4.5 nM) as well as thrombin-induced platelet aggregation (IC(50): 10 nM), while showing no inhibitory effect on other platelet-stimulating agents.Thrombin generation in platelet-poor plasma (PPP), measured as the endogenous thrombin potential (ETP) was inhibited concentration-dependently (IC(50): 0.56 microM). Dabigatran demonstrated 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 PPP at concentrations of 0.23, 0.83 and 0.18 microM, respectively [1]. ;In vivo: Dabigatran prolonged the aPTT dose-dependently after intr MedChem Express HY-10274
      Metabolism/Protease MedChem Express HY-10274
      Metabolism/Protease; MedChem Express HY-10274
      Thrombin MedChem Express HY-10274
      Thrombin TargetMol T0389

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 827.9±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 120.3±3.0 kJ/mol
Flash Point: 454.5±37.1 °C
Index of Refraction: 1.615
Molar Refractivity: 175.9±0.5 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: 5.13
ACD/LogD (pH 5.5): 4.50
ACD/BCF (pH 5.5): 1356.09
ACD/KOC (pH 5.5): 5232.32
ACD/LogD (pH 7.4): 4.72
ACD/BCF (pH 7.4): 2276.92
ACD/KOC (pH 7.4): 8785.21
Polar Surface Area: 154 Å2
Polarizability: 69.7±0.5 10-24cm3
Surface Tension: 49.2±7.0 dyne/cm
Molar Volume: 504.0±7.0 cm3

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