ChemSpider 2D Image | Dalbavancin | C88H100Cl2N10O28

Dalbavancin

  • Molecular FormulaC88H100Cl2N10O28
  • Average mass1816.692 Da
  • Monoisotopic mass1814.608521 Da
  • ChemSpider ID17290939
  • defined stereocentres - 18 of 18 defined stereocentres


More details:






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

(1S,2R,19R,22R,34S,37R,40R,52S)-5,32-Dichlor-52-{[3-(dimethylamino)propyl]carbamoyl}-2,26,31,44,49-pentahydroxy-47-(α-D-mannopyranosyloxy)-22-(methylamino)-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa -20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8(64),9,11,14,16,23(61),24,26,29(60),30,32,41(57),42,44,46 ,48,50,62,65-henicosaen-64-yl-2-desoxy-2-[(1 [German] [ACD/IUPAC Name]
171500-79-1 [RN]
Acide 2-désoxy-2-[(10-méthylundecanoyl)amino]-β-D-glucopyranosiduronique de (1S,2R,19R,22R,34S,37R,40R,52S)-5,32-dichloro-52-{[3-(diméthylamino)propyl]carbamoyl}-2,26,31,44,49-pentahydroxy-47-(alph a-D-mannopyranosyloxy)-22-(méthylamino)-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundécacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046, 51]hexahexaconta-3,5,8(64),9,11,14,16,23(61 [French] [ACD/IUPAC Name]
B0U42518WL
BI 397
dalbavancin B0
Dalvance [Trade name]
Dalvance;MDL-63397;BI-397
MDL-63397
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BI397 [DBID]
BI-397 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A semisynthetic glycopeptide used for the treatment of acute bacterial skin and skin structure infections caused or suspected to be caused by susceptible isolates of designated Gram-positive microorga nisms including MRSA. ChEBI CHEBI:82721
    • Bio Activity:

      Antibacterial MedChem Express HY-17586
      Anti-infection; MedChem Express HY-17586
      Dalbavancin(BI-397; MDL-63397) is a semisynthetic lipoglycopeptide, has potent activity against Gram-positive bacteria(MIC50=0.06 mg/L; B. MedChem Express http://www.medchemexpress.com/Atosiban.html
      Dalbavancin(BI-397; MDL-63397) is a semisynthetic lipoglycopeptide, has potent activity against Gram-positive bacteria(MIC50=0.06 mg/L; B. anthracis).;IC50 value: 0.06 mg/L(MIC50; B. anthracis) [1];Target: AntibioticDalbavancin demonstrated potent in vitro activity against B. anthracis (MIC range, < or =0.03 to 0.5 mg/liter; MIC(50) and MIC(90), 0.06 and 0.25 mg/liter, respectively), which led us to test its efficacy in a murine inhalation anthrax model. At 20 mg/kg, the dalbavancin activity was detectable for 6 days after administration (terminal half-life, 53 h), indicating that long intervals between doses were feasible. The mice were challenged with 50 to 100 times the median lethal dose of the Ames strain of B. anthracis, an inoculum that kills untreated animals within 4 days. The efficacy of dalbavancin was 80 to 100%, as determined by the rate of survival at 42 days, when treatment was initiated 24 h postchallenge with regimens of 15 to 120 mg/kg every 36 h (q36h) or 30 to MedChem Express HY-17586

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: 1.729
Molar Refractivity: 453.3±0.4 cm3
#H bond acceptors: 38
#H bond donors: 21
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 3
ACD/LogP: 2.94
ACD/LogD (pH 5.5): -2.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 573 Å2
Polarizability: 179.7±0.5 10-24cm3
Surface Tension: 100.2±5.0 dyne/cm
Molar Volume: 1137.0±5.0 cm3

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