ChemSpider 2D Image | Bedaquiline | C32H31BrN2O2

Bedaquiline

  • Molecular FormulaC32H31BrN2O2
  • Average mass555.505 Da
  • Monoisotopic mass554.156860 Da
  • ChemSpider ID4534966
  • defined stereocentres - 2 of 2 defined stereocentres


More details:



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

(1R,2S)-1-(6-Brom-2-methoxy-3-chinolinyl)-4-(dimethylamino)-2-(1-naphthyl)-1-phenyl-2-butanol [German] [ACD/IUPAC Name]
(1R,2S)-1-(6-Bromo-2-méthoxy-3-quinoléinyl)-4-(diméthylamino)-2-(1-naphtyl)-1-phényl-2-butanol [French] [ACD/IUPAC Name]
(1R,2S)-1-(6-Bromo-2-methoxy-3-quinolinyl)-4-(dimethylamino)-2-(1-naphthyl)-1-phenyl-2-butanol [ACD/IUPAC Name]
3-Quinolineethanol, 6-bromo-α-[2-(dimethylamino)ethyl]-2-methoxy-α-1-naphthalenyl-β-phenyl-, (αS,βR)- [ACD/Index Name]
78846I289Y
843663-66-1 [RN]
9316
Bedaquilina [Spanish] [INN]
bédaquiline [French] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

R207910 [DBID]
TMC207 [DBID]
AIDS222088 [DBID]
AIDS-222088 [DBID]
C14122 [DBID]
R 207910 [DBID]
R-207910 [DBID]
TMC 207 [DBID]
TMC-207 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      J04AK05 Wikidata Q1257318
    • Chemical Class:

      A quinoline-based antimycobacterial drug used (as its fumarate salt) for the treatment of pulmonary multi-drug resistant tuberculosis by inhibition of ATP synthase, an enzyme essential for the replica tion of the mycobacteria. ChEBI CHEBI:72292
    • Bio Activity:

      Antibacterial MedChem Express HY-14881
      Anti-infection MedChem Express HY-14881
      Anti-infection; MedChem Express HY-14881
      Bedaquiline(TMC207; R207910) is an anti-tuberculosis drug which selectively inhibit the mycobacterial energy metabolism i.e. MedChem Express http://www.medchemexpress.com/Avibactam-sodium.html, HY-14881
      Bedaquiline(TMC207; R207910) is an anti-tuberculosis drug which selectively inhibit the mycobacterial energy metabolism i.e. ATP synthesis and found to be effective against all states of Mycobacterium tuberculosis.;IC50 value:;Target: anti-TBPreclinical studies have shown the efficacy of bedaquiline in terms of reduction in bacterial load and treatment duration. Phase II clinical studies have established the safety, tolerability and earlier sputum conversion time in patients with MDR-TB. In 2012 FDA approved bedaquiline for treatment of MDR-TB and XDR-TB [1]. Bedaquiline possesses a unique mechanism of action that disrupts the activity of the mycobacterial adenosine triphosphate synthase. Clinical trials have been conducted evaluating the use of bedaquiline in combination with a background regimen for the treatment of adults with pulmonary MDR-TB. Bedaquiline has an excellent in vitro activity against Mycobacterium tuberculosis, including multidrug resistant M tuberculosis; howeve MedChem Express HY-14881

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

Density: 1.3±0.1 g/cm3
Boiling Point: 702.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 108.0±3.0 kJ/mol
Flash Point: 378.8±32.9 °C
Index of Refraction: 1.666
Molar Refractivity: 156.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 7.59
ACD/LogD (pH 5.5): 3.93
ACD/BCF (pH 5.5): 111.89
ACD/KOC (pH 5.5): 149.16
ACD/LogD (pH 7.4): 5.32
ACD/BCF (pH 7.4): 2793.35
ACD/KOC (pH 7.4): 3723.64
Polar Surface Area: 46 Å2
Polarizability: 61.9±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 420.1±3.0 cm3

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