ChemSpider 2D Image | Valspodar | C63H111N11O12

Valspodar

  • Molecular FormulaC63H111N11O12
  • Average mass1214.622 Da
  • Monoisotopic mass1213.841309 Da
  • ChemSpider ID4445174
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 11 defined stereocentres


More details:






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

(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(2R,4E)-2-methylhex-4-enoyl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21,30-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-6,9,18,24-Tetraisobutyl-3,21,30-triisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(2R,4E)-2-methyl-4-hexenoyl]-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotrit riacontan-2,5,8,11,14,17,20,23,26,29,32-undecon [German] [ACD/IUPAC Name]
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-6,9,18,24-Tetraisobutyl-3,21,30-triisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(2R,4E)-2-methyl-4-hexenoyl]-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotrit riacontane-2,5,8,11,14,17,20,23,26,29,32-undecone [ACD/IUPAC Name]
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-6,9,18,24-Tétraisobutyl-3,21,30-triisopropyl-1,4,7,10,12,15,19,25,28-nonaméthyl-33-[(2R,4E)-2-méthyl-4-hexenoyl]-1,4,7,10,13,16,19,22,25,28,31-undécaazacyclotrit riacontane-2,5,8,11,14,17,20,23,26,29,32-undécone [French] [ACD/IUPAC Name]
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-6,9,18,24-Tetraisobutyl-3,21,30-triisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(2R,4E)-2-methylhex-4-enoyl]-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
1,4,7,10,13,16,19,22,25,28,31-Undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone, 1,4,7,10,12,15,19,25,28-nonamethyl-3,21,30-tris(1-methylethyl)-33-[(2R,4E)-2-methyl-1-oxo-4-hexen-1-y l]-6,9,18,24-tetrakis(2-methylpropyl)-, (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)- [ACD/Index Name]
1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone, 1,4,7,10,12,15,19,25,28-nonamethyl-3,21,30-tris(1-methylethyl)-33-[(2R,4E)-2-methyl-1-oxo-4-hexen-1-yl]-6,9,18,24-tetrakis(2-methylpropyl)-, (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-
121584-18-7 [RN]
6-((R-(E))-6,7-Didehydro-N,4-dimethyl-3-oxo-L-2-aminooctanoic acid)-7-L-valine-cyclosporin A
7481
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

PSC-833 [DBID]
AIDS081103 [DBID]
AIDS-081103 [DBID]
C11213 [DBID]
PSC 833 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      P261; P262 Biosynth Q-100733
    • Bio Activity:

      Inhibitor of P-gp-mediated MDR Tocris Bioscience 4042
      Membrane Tranporter/Ion Channel MedChem Express HY-17384
      Membrane Tranporter/Ion Channel; MedChem Express HY-17384
      Multidrug Transporters Tocris Bioscience 4042
      P-glycoprotein MedChem Express HY-17384
      P-glycoprotein (P-gp) modulator; inhibits P-gp-mediated multidrug-resistance (MDR). Reverses resistance to several cytotoxic drugs including mitoxantrone and doxorubicin (resistance factors are 2.0 an d 6.5 respectively) in human MDR cancer cell lines. Non-immunosuppressive analog of cyclosporin A (Cat. No. 1101). Tocris Bioscience 4042
      P-glycoprotein (P-gp) modulator; inhibits P-gp-mediated multidrug-resistance (MDR). Reverses resistance to several cytotoxic drugs including mitoxantrone and doxorubicin (resistance factors are 2.0 and 6.5 respectively) in human MDR cancer cell lines. Non-immunosuppressive analog of cyclosporin A (Cat. No. 1101). Tocris Bioscience 4042
      Transporters Tocris Bioscience 4042
      Valspodar(PSC833) is a P-glycoprotein (P-gp) inhibitor widely used in preclinical and clinical studies for overcoming multidrug resistance (MDR). MedChem Express http://www.medchemexpress.com/posaconazole-hydrate.html, HY-17384
      Valspodar(PSC833) is a P-glycoprotein (P-gp) inhibitor widely used in preclinical and clinical studies for overcoming multidrug resistance (MDR). ;IC50 value:;Target: P-glycoprotein;In rat, Valspodar showed properties of low hepatic extraction and wide distribution, similar to that of its structural analogue cyclosporine A. Administration of Valspodar to animals before mitoxantrone treatment increased the accumulation of mitoxantrone in the MDR tumors to 94% of that in the wild-type tumors. These studies have added direct in vitro and in vivo visual information on how P-gp processes anticancer compounds and how P-gp inhibitors modulate MDR in resistant cancer cells. MedChem Express HY-17384

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

Density: 1.0±0.1 g/cm3
Boiling Point: 1290.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 194.3±3.0 kJ/mol
Flash Point: 734.0±34.3 °C
Index of Refraction: 1.467
Molar Refractivity: 331.8±0.3 cm3
#H bond acceptors: 23
#H bond donors: 4
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 28.08
ACD/KOC (pH 5.5): 378.48
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 28.07
ACD/KOC (pH 7.4): 378.48
Polar Surface Area: 276 Å2
Polarizability: 131.5±0.5 10-24cm3
Surface Tension: 31.5±3.0 dyne/cm
Molar Volume: 1196.3±3.0 cm3

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