ChemSpider 2D Image | Argatroban | C23H36N6O5S

Argatroban

  • Molecular FormulaC23H36N6O5S
  • Average mass508.634 Da
  • Monoisotopic mass508.246796 Da
  • ChemSpider ID83702
  • defined stereocentres - 3 of 4 defined stereocentres


More details:



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

(21R)-argatroban
(2R,4R)-1-{N5-(Diaminomethylen)-N2-[(3-methyl-1,2,3,4-tetrahydro-8-chinolinyl)sulfonyl]-L-ornithyl}-4-methyl-2-piperidincarbonsäure [German] [ACD/IUPAC Name]
(2R,4R)-1-{N5-(Diaminomethylene)-N2-[(3-methyl-1,2,3,4-tetrahydro-8-quinolinyl)sulfonyl]-L-ornithyl}-4-methyl-2-piperidinecarboxylic acid [ACD/IUPAC Name]
(2R,4R)-1-{N5-(diaminomethylidene)-N2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonyl]-L-ornithyl}-4-methylpiperidine-2-carboxylic acid
(2R,4R)-4-Methyl-1-[N2-(3-methyl-1,2,3,4-tetrahydro-8-quinolinesulfonyl)-L-arginyl]-2-piperidinecarboxylic Acid
(2R,4R)-4-Methyl-1-{N2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonyl]-L-arginyl}piperidine-2-carboxylic acid
121785-71-5 [RN]
2-Piperidinecarboxylic acid, 1-[(2S)-5-[(diaminomethylene)amino]-1-oxo-2-[[(1,2,3,4-tetrahydro-3-methyl-8-quinolinyl)sulfonyl]amino]pentyl]-4-methyl-, (2R,4R)- [ACD/Index Name]
6119
Acide (2R,4R)-1-{N5-(diaminométhylène)-N2-[(3-méthyl-1,2,3,4-tétrahydro-8-quinoléinyl)sulfonyl]-L-ornithyl}-4-méthyl-2-pipéridinecarboxylique [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

OCY3U280Y3 [DBID]
UNII:OCY3U280Y3 [DBID]
DK-7419 [DBID]
MCI-9038 [DBID]
MD-805 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 090469
    • Bio Activity:

      Argatroban is a direct, selective thrombin inhibitor. MedChem Express
      Argatroban is a direct, selective thrombin inhibitor.; Target: Thrombin; Argatroban may have a complementary effect for preventing thrombus formation without aggravating bleeding tendency because of its monotarget specificity to thrombin. MedChem Express HY-B0375
      Argatroban is a direct, selective thrombin inhibitor.;Target: ThrombinArgatroban may have a complementary effect for preventing thrombus formation without aggravating bleeding tendency because of its monotarget specificity to thrombin. Administration (0.5 to 2 micrograms/kg/min) of argatroban is a safe anticoagulant for left heart bypass in repairs of traumatic aortic rupture associated with multiple organ injuries [1]. Argatroban, as compared with heparin, appears to enhance reperfusion with TPA in patients with AMI, particularly in those patients with delayed presentation. The incidences of major bleeding and adverse clinical outcome were lower in the patients receiving argatroban [2]. MedChem Express HY-B0375
      Enzymes Tocris Bioscience 1637
      Metabolism/Protease MedChem Express HY-B0375
      Metabolism/Protease; MedChem Express HY-B0375
      Other Proteases Tocris Bioscience 1637
      Potent inhibitor of thrombin mediated fibrinogen cleavage (Ki = 19 nM). Competitive inhibitor of thrombin-induced platelet activation and clotting. Shown to exhibit antithrombotic activity in animal m odels. Tocris Bioscience 1637
      Potent inhibitor of thrombin mediated fibrinogen cleavage (Ki = 19 nM). Competitive inhibitor of thrombin-induced platelet activation and clotting. Shown to exhibit antithrombotic activity in animal models. Tocris Bioscience 1637
      Potent inhibitor of thrombin mediated fibrinogen cleavage (Ki = 19 nM). Competitive inhibitor of thrombin-induced platelet activation and clotting. Shown to exhibit antithrombotic activity in animal models. This compound is a mixture of 2 diastereomers (approximate ratio 65/35). Tocris Bioscience 1637
      Potent thrombin inhibitor Tocris Bioscience 1637
      Proteases Tocris Bioscience 1637
      Thrombin MedChem Express HY-B0375

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

Density: 1.5±0.1 g/cm3
Boiling Point: 801.3±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.2±3.0 kJ/mol
Flash Point: 438.4±37.1 °C
Index of Refraction: 1.674
Molar Refractivity: 129.8±0.5 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 2.56
ACD/LogD (pH 5.5): -0.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 189 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 61.7±7.0 dyne/cm
Molar Volume: 345.7±7.0 cm3

Click to predict properties on the Chemicalize site






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