ChemSpider 2D Image | MK-2048 | C21H21ClFN5O4

MK-2048

  • Molecular FormulaC21H21ClFN5O4
  • Average mass461.874 Da
  • Monoisotopic mass461.126617 Da
  • ChemSpider ID25058456
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(6S)-2-(3-Chlor-4-fluorbenzyl)-8-ethyl-10-hydroxy-N,6-dimethyl-1,9-dioxo-1,2,6,7,8,9-hexahydropyrazino[1',2':1,5]pyrrolo[2,3-d]pyridazin-4-carboxamid [German] [ACD/IUPAC Name]
(6S)-2-(3-Chloro-4-fluorobenzyl)-8-ethyl-10-hydroxy-N,6-dimethyl-1,9-dioxo-1,2,6,7,8,9-hexahydropyrazino[1',2':1,5]pyrrolo[2,3-d]pyridazine-4-carboxamide [ACD/IUPAC Name]
(6S)-2-(3-Chloro-4-fluorobenzyl)-8-éthyl-10-hydroxy-N,6-diméthyl-1,9-dioxo-1,2,6,7,8,9-hexahydropyrazino[1',2':1,5]pyrrolo[2,3-d]pyridazine-4-carboxamide [French] [ACD/IUPAC Name]
869901-69-9 [RN]
LJ8U884TM5
MK-2048 [Wiki]
Pyrazino[1',2':1,5]pyrrolo[2,3-d]pyridazine-4-carboxamide, 2-[(3-chloro-4-fluorophenyl)methyl]-8-ethyl-1,2,6,7,8,9-hexahydro-10-hydroxy-N,6-dimethyl-1,9-dioxo-, (6S)- [ACD/Index Name]
(6S)-2-[(3-chloro-4-fluorophenyl)methyl]-8-ethyl-10-hydroxy-N,6-dimethyl-1,9-dioxo-6,7-dihydropyrazino[5,6]pyrrolo[1,3-b]pyridazine-4-carboxamide
(S)-2-(3-Chloro-4-fluorobenzyl)-8-ethyl-10-hydroxy-N,6-dimethyl-1,9-dioxo-1,2,6,7,8,9-hexahydropyrazino[1',2':1,5]pyrrolo[2,3-d]pyridazine-4-carboxamide
870005-19-9 [RN]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Anti-infection MedChem Express HY-13305
      Anti-infection; Metabolism/Protease; MedChem Express HY-13305
      HIV MedChem Express HY-13305
      HIV HIV Integrase MedChem Express HY-13305
      MK-2048 is a potent inhibitor of integrase and INR263K with IC50 of 2.6 nM and 1.5 nM, respectively. MedChem Express
      MK-2048 is a potent inhibitor of integrase and INR263K with IC50 of 2.6 nM and 1.5 nM, respectively.; IC50 Value: 2.6 nM for HIV Integrase; Target: HIV Integrase; MK-2048 is a second generation integrase inhibitor, intended to be used against HIV infection. MedChem Express HY-13305
      MK-2048 is a potent inhibitor of integrase and INR263K with IC50 of 2.6 nM and 1.5 nM, respectively.;IC50 Value: 2.6 nM for HIV Integrase;Target: HIV IntegraseMK-2048 is a second generation integrase inhibitor, intended to be used against HIV infection. MK-2048 inhibits subtype B and subtype C integrase activities. MK-2048 inhibits R263K mutants slightly more effectively than G118R mutants. MK-2048 inhibits S217H intasome and, by contrast, MK-2048 remains fully active against the N224H intasome. MK-2048 displays substantially lower dissociation rates compared with raltegravir, another integrase inhibitor. MK-2048 is active against viruses resistant to RAL and EVG. MK-2048 exposure leads to the selection of G118R as a possible novel resistance mutation after 19 weeks. MK-2048, with continued pressure, subsequently leads to an additional substitution, at position E138K, after 29 weeks, within the IN gene. Although the G118R mutation alone confers only slight resistance to MK-2048 bu MedChem Express HY-13305

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.698
Molar Refractivity: 114.4±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.62
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 45.54
ACD/KOC (pH 5.5): 483.43
ACD/LogD (pH 7.4): 1.15
ACD/BCF (pH 7.4): 1.89
ACD/KOC (pH 7.4): 20.04
Polar Surface Area: 107 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 57.4±7.0 dyne/cm
Molar Volume: 296.8±7.0 cm3

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