ChemSpider 2D Image | N-[2-(3-Pyridinyl)-6-(1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)-4-pyrimidinyl]-beta-alanine | C22H23N5O2

N-[2-(3-Pyridinyl)-6-(1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)-4-pyrimidinyl]-β-alanine

  • Molecular FormulaC22H23N5O2
  • Average mass389.450 Da
  • Monoisotopic mass389.185181 Da
  • ChemSpider ID30774260

More details:






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

3-[[2-(3-pyridinyl)-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4-pyrimidinyl]amino]propanoic acid
N-[2-(3-Pyridinyl)-6-(1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)-4-pyrimidinyl]-β-alanin [German] [ACD/IUPAC Name]
N-[2-(3-Pyridinyl)-6-(1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)-4-pyrimidinyl]-β-alanine [ACD/IUPAC Name]
N-[2-(3-Pyridinyl)-6-(1,2,4,5-tétrahydro-3H-3-benzazépin-3-yl)-4-pyrimidinyl]-β-alanine [French] [ACD/IUPAC Name]
β-Alanine, N-[2-(3-pyridinyl)-6-(1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)-4-pyrimidinyl]- [ACD/Index Name]
[1394854-52-4]
1394854-52-4 [RN]
3-((2-(pyridin-3-yl)-6-(1,2,4,5-tetrahydro-3H-benzo[d]azepin-3-yl)pyrimidin-4-yl)amino)propanoic acid
3-((6-(4,5-dihydro-1H-benzo[d]azepin-3(2H)-yl)-2-(pyridin-3-yl)pyrimidin-4-yl)amino)propanoic acid
CGP 33101 |
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      This compound is supplied in conjunction with the Structural Genomics Consortium. For further details of GSK J2, an inactive isomer of GSK J1, please visit the GSK J1 probe summary on the SGC website. Tocris Bioscience 4688
    • Bio Activity:

      Cell Cycle/DNA Damage MedChem Express HY-15648A
      Cell Cycle/DNA Damage; MedChem Express HY-15648A
      Demethylases Tocris Bioscience 4688
      Enzymes Tocris Bioscience 4688
      GSK-J2 is a pyridine regio-isomer of GSK-J1 which poorly inhibits JMJD3 (IC50 > 100 ?M), making it an appropriate negative control for in vitro studies involving GSK-J1; GSK-J1 is a selective inhibitor for human H3K27me3 demethylases. MedChem Express HY-15648A
      Histone Demethylase MedChem Express HY-15648A
      Histone Demethylases Tocris Bioscience 4688
      Inactive control of GSK J1 (Cat No.4593) (IC50 > 100 ?M for inhibition of JMJD3/UTX). Cell permeable ester derivative, GSK J5 (Cat. No. 4689), also available. Tocris Bioscience 4688
      Inactive control of GSK J1 (Cat No.4593) (IC50 > 100 muM for inhibition of JMJD3/UTX). Cell permeable ester derivative, GSK J5 (Cat. No. 4689), also available. Tocris Bioscience 4688
      Inactive control of GSK J1 (IC50 > 100 muM for inhibition of JMJD3/UTX). Cell permeable ester derivative, GSK J5 and Active Analog also available. Tocris Bioscience 4688
      Inactive isomer of GSK J1 (Cat. No. 4593) Tocris Bioscience 4688

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

Density: 1.3±0.1 g/cm3
Boiling Point: 609.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.2±3.0 kJ/mol
Flash Point: 322.6±31.5 °C
Index of Refraction: 1.653
Molar Refractivity: 110.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 1.63
ACD/KOC (pH 5.5): 12.21
ACD/LogD (pH 7.4): 0.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.97
Polar Surface Area: 91 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 66.5±3.0 dyne/cm
Molar Volume: 301.3±3.0 cm3

Click to predict properties on the Chemicalize site






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