ChemSpider 2D Image | SSR 69071 | C27H32N4O7S

SSR 69071

  • Molecular FormulaC27H32N4O7S
  • Average mass556.631 Da
  • Monoisotopic mass556.199158 Da
  • ChemSpider ID8048127

More details:






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

2-[(4-Isopropyl-6-methoxy-1,1-dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)methoxy]-9-[2-(1-piperidinyl)ethoxy]-4H-pyrido[1,2-a]pyrimidin-4-on [German] [ACD/IUPAC Name]
2-[(4-Isopropyl-6-methoxy-1,1-dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)methoxy]-9-[2-(1-piperidinyl)ethoxy]-4H-pyrido[1,2-a]pyrimidin-4-one [ACD/IUPAC Name]
2-[(4-Isopropyl-6-methoxy-1,1-dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)methoxy]-9-[2-(piperidin-1-yl)ethoxy]-4H-pyrido[1,2-a]pyrimidin-4-one
2-[(4-Isopropyl-6-méthoxy-3-oxo-1,1-dioxydo-1,2-benzothiazol-2(3H)-yl)méthoxy]-9-[2-(1-pipéridinyl)éthoxy]-4H-pyrido[1,2-a]pyrimidin-4-one [French] [ACD/IUPAC Name]
344930-95-6 [RN]
4H-Pyrido[1,2-a]pyrimidin-4-one, 2-[[6-methoxy-4-(1-methylethyl)-1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl]methoxy]-9-[2-(1-piperidinyl)ethoxy]- [ACD/Index Name]
6-methoxy-1,1-dioxo-2-[[4-oxo-9-[2-(1-piperidinyl)ethoxy]-2-pyrido[1,2-a]pyrimidinyl]oxymethyl]-4-propan-2-yl-1,2-benzothiazol-3-one
SSR 69071
[344930-95-6]
2-(4-Isopropyl-6-methoxy-1,1,3-trioxo-1,3-dihydro-1λ*6*-benzo[d]isothiazol-2-ylmethoxy)-9-(2-piperidin-1-yl-ethoxy)-pyrido[1,2-a]pyrimidin-4-one
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  • Experimental Physico-chemical Properties
    • Experimental Solubility:

      Soluble in DMSO and Ethanol Axon Medchem 1269
      Soluble to 10 mM in ethanol and to 25 mM in DMSO Tocris Bioscience 2506
      Soluble to 40 mM in ethanol and to 25 mM in DMSO Tocris Bioscience 2506
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1269
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1269
      no pictogram Axon Medchem 1269
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1269
      Warning Axon Medchem 1269
    • Bio Activity:

      Elastase Tocris Bioscience 2506
      Enzymes Tocris Bioscience 2506
      High affinity, potent inhibitor of human leukocyte elastase (HLE) (IC50 = 3.9 nM). Displays species-selectivity (Ki values are 0.017, 1.70, 3.01, 58 and > 100 nM for human, mouse, rat, rabbit and por cine elastase respectively). Inhibits HLE-induced lung hemorrhage in mice (ID50 = 2.8 mg/kg) and reduces infarct size in an in vivo acute model of coronary ischemia-reperfusion injury. Orally active. Tocris Bioscience 2506
      High affinity, potent inhibitor of human leukocyte elastase (HLE) (IC50 = 3.9 nM). Displays species-selectivity (Ki values are 0.017, 1.70, 3.01, 58 and > 100 nM for human, mouse, rat, rabbit and porcine elastase respectively). Inhibits HLE-induced lung hemorrhage in mice (ID50 = 2.8 mg/kg) and reduces infarct size in an in vivo acute model of coronary ischemia-reperfusion injury. Orally active. Tocris Bioscience 2506
      High affinity, potent inhibitor of human leukocyte elastase (HLE) (IC50 = 3.9 nM). Displays species-selectivity (Ki values are 0.017, 1.70, 3.01, 58 and > 100 nM for human, mouse, rat, rabbit and porcine elastase respectively). Inhibits HLE-induced lung hemorrhage in mice (ID50 = 2.8 mg/kg) and reduces infarct size in an in vivo acute model of coronary ischemia-reperfusion injury. Orally active. Tocris Bioscience 2506
      Potent, orally active human leukocyte elastase inhibitor Tocris Bioscience 2506
      Proteases Tocris Bioscience 2506

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

Density: 1.4±0.1 g/cm3
Boiling Point: 763.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 111.2±3.0 kJ/mol
Flash Point: 415.4±35.7 °C
Index of Refraction: 1.656
Molar Refractivity: 144.2±0.5 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 3.29
ACD/LogD (pH 5.5): -0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.11
ACD/BCF (pH 7.4): 2.07
ACD/KOC (pH 7.4): 26.15
Polar Surface Area: 126 Å2
Polarizability: 57.2±0.5 10-24cm3
Surface Tension: 55.6±7.0 dyne/cm
Molar Volume: 392.8±7.0 cm3

Click to predict properties on the Chemicalize site






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