ChemSpider 2D Image | GSK-J1 | C22H23N5O2

GSK-J1

  • Molecular FormulaC22H23N5O2
  • Average mass389.450 Da
  • Monoisotopic mass389.185181 Da
  • ChemSpider ID28467540

More details:

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

1373422-53-7 [RN]
3-((6-(4,5-Dihydro-1H-benzo[d]azepin-3(2H)-yl)-2-(pyridin-2-yl)pyrimidin-4-yl)amino)propanoic acid
3-{[2-(pyridin-2-yl)-6-(2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)pyrimidin-4-yl]amino}propanoic acid
GSK-J1
MFCD22683851
N-[2-(2-Pyridinyl)-6-(1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)-4-pyrimidinyl]-β-alanin [German] [ACD/IUPAC Name]
N-[2-(2-Pyridinyl)-6-(1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)-4-pyrimidinyl]-β-alanine [ACD/IUPAC Name]
N-[2-(2-Pyridinyl)-6-(1,2,4,5-tétrahydro-3H-3-benzazépin-3-yl)-4-pyrimidinyl]-β-alanine [French] [ACD/IUPAC Name]
β-Alanine, N-[2-(2-pyridinyl)-6-(1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)-4-pyrimidinyl]- [ACD/Index Name]
??-Alanine, N-[2-(2-pyridinyl)-6-(1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)-4-pyrimidinyl]-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
PubChem Substance ID 329825761 [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      This probe is supplied in conjunction with the Structural Genomics Consortium. For further characterization details, please visit the GSK J1 probe summary on the SGC website. Tocris Bioscience 4593

    • Bio Activity:

      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio HB1405
      Cell Cycle/DNA Damage MedChem Express HY-15648
      Cell Cycle/DNA Damage; MedChem Express HY-15648
      Demethylases Tocris Bioscience 4593
      Enzymes Tocris Bioscience 4593
      Enzymes/Demethylase/Histone demethylase Hello Bio HB1405
      GSK-J1 is a potent and selective inhibitor of the H3K27 histone demethylases JMJD3 and UTX (IC50 = 60 nM for human JMJD3 in vitro).; IC50 value: 60 nM (human JMJD3) [1]; Target: JMJD3 inhibitor; GSK-J1 exhibits no activity against a panel of JMJD family demethylases, and displays no significant inhibitory activity against 100 protein kinases at a concentration of 30 ?M. MedChem Express HY-15648
      Histone Demethylase MedChem Express HY-15648
      Histone Demethylases Tocris Bioscience 4593
      Potent and selective histone demethylase KDM6 subfamily inhibitor, selective for JMJD3 and UTX (IC<sub>50</sub> = 60 nM for human JMJD3). Reduces macrophage proinflammatory cytokine production. Hello Bio HB1405
      Potent inhibitor of the H3K27 histone demethylases JMJD3 (KDM6B) and UTX (KDM6A) (IC50 values are 28 and 53 nM respectively). Also inhibits KDM5B, KDM5C and KDM5A (IC50 values are 170, 550 and 6,800 n M respectively). Exhibits no activity against a panel of other histone demethylases (IC50 >20 ?M), and displays no significant inhibitory activity against 100 protein kinases at a concentration of 30 ?M. Ethyl ester derivative also available. Tocris Bioscience 4593
      Potent inhibitor of the H3K27 histone demethylases JMJD3 (KDM6B) and UTX (KDM6A) (IC50 values are 28 and 53 nM respectively). Also inhibits KDM5B, KDM5C and KDM5A (IC50 values are 170, 550 and 6,800 nM respectively). Exhibits no activity against a panel of other histone demethylases (IC50 >20 ?M), and displays no significant inhibitory activity against 100 protein kinases at a concentration of 30 ?M. Ethyl ester derivative also available. Tocris Bioscience 4593
      Potent inhibitor of the H3K27 histone demethylases JMJD3 (KDM6B) and UTX (KDM6A) (IC50 values are 28 and 53 nM respectively). Also inhibits KDM5B, KDM5C and KDM5A (IC50 values are 170, 550 and 6,800 nM respectively). Exhibits no activity against a panel of other histone demethylases (IC50 >20 muM), and displays no significant inhibitory activity against 100 protein kinases at a concentration of 30 muM. Ethyl ester derivative also available. Tocris Bioscience 4593
      Potent inhibitor of the H3K27 histone demethylases JMJD3 (KDM6B) and UTX (KDM6A) (IC50 values are 28 and 53 nM respectively). Also inhibits KDM5B, KDM5C and KDM5A (IC50 values are 170, 550 and 6,800 nM respectively). Exhibits no activity against a panel of other histone demethylases (IC50 >20 muM), and displays no significant inhibitory activity against 100 protein kinases at a concentration of 30 muM. Ethyl ester derivative and Negative Control also available. Tocris Bioscience 4593
      Potent JMJD3/UTX inhibitor Tocris Bioscience 4593
      Potent, selective histone demethylase KDM6 subfamily inhibitor Hello Bio HB1405

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 608.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.1±3.0 kJ/mol
Flash Point: 322.0±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: 2.75
ACD/LogD (pH 5.5): 1.81
ACD/BCF (pH 5.5): 5.06
ACD/KOC (pH 5.5): 33.52
ACD/LogD (pH 7.4): 0.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.20
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

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