ChemSpider 2D Image | 8-((6-iodobenzo[d][1,3]dioxol-5-yl)thio)-9-(3-(isopropylamino)propyl)-9H-purin-6-amine | C18H21IN6O2S

8-((6-iodobenzo[d][1,3]dioxol-5-yl)thio)-9-(3-(isopropylamino)propyl)-9H-purin-6-amine

  • Molecular FormulaC18H21IN6O2S
  • Average mass512.368 Da
  • Monoisotopic mass512.049133 Da
  • ChemSpider ID7828134

More details:






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

8-((6-iodobenzo[d][1,3]dioxol-5-yl)thio)-9-(3-(isopropylamino)propyl)-9H-purin-6-amine
8-[(6-Iod-1,3-benzodioxol-5-yl)sulfanyl]-9-[3-(isopropylamino)propyl]-9H-purin-6-amin [German] [ACD/IUPAC Name]
8-[(6-Iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-[3-(isopropylamino)propyl]-9H-purin-6-amine [ACD/IUPAC Name]
8-[(6-Iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-[3-(isopropylamino)propyl]-9H-purin-6-amine [French] [ACD/IUPAC Name]
873436-91-0 [RN]
9H-Purine-9-propanamine, 6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)thio]-N-(1-methylethyl)- [ACD/Index Name]
[873436-91-0] [RN]
1202865-65-3 [RN]
2fwz
3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)thio]purin-9-yl]propyl-isopropyl-amine
More...

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

06IVK87M04 [DBID]
CCRIS 4693 [DBID]
NChemBio.2007.10-comp5 [DBID]
PN 200-110 | [DBID]
UNII:06IVK87M04 [DBID]
UNII-06IVK87M04 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Cell Biology Tocris Bioscience 3104
      Cell Cycle/DNA Damage MedChem Express HY-11038
      Cell Cycle/DNA Damage; Metabolism/Protease; MedChem Express HY-11038
      Heat Shock Proteins Tocris Bioscience 3104
      HSP MedChem Express HY-11038
      Hsp90 Tocris Bioscience 3104
      Potent Hsp90 inhibitor Tocris Bioscience 3104
      Potent inhibitor of heat shock protein 90 (Hsp90) (IC50 = 51 nM in MDA-MB-468 cells). Also inhibits cell growth in a range of breast cancer cell lines (IC50 values are 17, 31, 65, 87 and 140 nM for SK Br3, MCF-7, MDA-MB-468, HCC-1806 and MDA-MB-231 cells respectively). Shown to inhibit cell proliferation and induce apoptosis in triple-negative breast cancer (TNBC) cells. Tocris Bioscience 3104
      Potent inhibitor of heat shock protein 90 (Hsp90) (IC50 = 51 nM in MDA-MB-468 cells). Also inhibits cell growth in a range of breast cancer cell lines (IC50 values are 17, 31, 65, 87 and 140 nM for SKBr3, MCF-7, MDA-MB-468, HCC-1806 and MDA-MB-231 cells respectively). Shown to inhibit cell proliferation and induce apoptosis in triple-negative breast cancer (TNBC) cells. Tocris Bioscience 3104
      PU-H71 is a potent Hsp90 inhibitor with IC50 of 50 nM. MedChem Express HY-11038, http://www.medchemexpress.com/pu-h71-hydrochloride.html
      Signal Transduction Tocris Bioscience 3104

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

Density: 1.8±0.1 g/cm3
Boiling Point: 650.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.9±3.0 kJ/mol
Flash Point: 347.3±34.3 °C
Index of Refraction: 1.777
Molar Refractivity: 116.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.23
ACD/LogD (pH 7.4): 0.74
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.99
Polar Surface Area: 125 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 63.9±7.0 dyne/cm
Molar Volume: 278.0±7.0 cm3

Click to predict properties on the Chemicalize site






Advertisement