ChemSpider 2D Image | CHIR 98014 | C20H17Cl2N9O2

CHIR 98014

  • Molecular FormulaC20H17Cl2N9O2
  • Average mass486.314 Da
  • Monoisotopic mass485.088226 Da
  • ChemSpider ID27445282

More details:

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

2,6-Pyridinediamine, N6-[2-[[4-(2,4-dichlorophenyl)-5-(1H-imidazol-1-yl)-2-pyrimidinyl]amino]ethyl]-3-nitro- [ACD/Index Name]
252935-94-7 [RN]
CHIR 98014
CHIR-98014
MFCD10565922 [MDL number]
N6-(2-{[4-(2,4-Dichlorophenyl)-5-(1H-imidazol-1-yl)-2-pyrimidinyl]amino}ethyl)-3-nitro-2,6-pyridinediamine [ACD/IUPAC Name]
N6-(2-{[4-(2,4-Dichlorophényl)-5-(1H-imidazol-1-yl)-2-pyrimidinyl]amino}éthyl)-3-nitro-2,6-pyridinediamine [French] [ACD/IUPAC Name]
N6-(2-{[4-(2,4-Dichlorphenyl)-5-(1H-imidazol-1-yl)-2-pyrimidinyl]amino}ethyl)-3-nitro-2,6-pyridindiamin [German] [ACD/IUPAC Name]
N2-(2-{[4-(2,4-dichlorophenyl)-5-(1H-imidazol-1-yl)pyrimidin-2-yl]amino}ethyl)-5-nitropyridine-2,6-diamine
N2-(2-{[4-(2,4-DICHLOROPHENYL)-5-(IMIDAZOL-1-YL)PYRIMIDIN-2-YL]AMINO}ETHYL)-5-NITROPYRIDINE-2,6-DIAMINE
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      GSK-3 inhibitor TargetMol T2608

    • Chemical Class:

      A member of the class of aminopyrimidines that is pyrimidine substituted by {2-[(6-amino-5-nitropyridin-2-yl)amino]ethyl}amino, 2,4-dichlorophenyl, and 1H-imidazol-1-yl groups at positions 2, 4 and 5, respectively. It is a potent ATP-competitive inhibitor of GSK3alpha and GSK3beta (IC50 values of 0.65 and 0.58 nM, respectively). ChEBI CHEBI:167657

    • Bio Activity:

      CHIR-98014 is a selective GSK3 inhibitor with IC50s of 0.65 nM and 0.58 nM for GSK-3? and GSK-3?; potentiate insulin activation of glucose transport and utilization in vitro and in vivo.; IC50 value: 0.65 nM/0.58 nM (GSK-3?/GSK-3?) [1]; Target: GSK-3?/GSK-3?; Exposure of insulin receptor?expressing CHO-IR cells or primary rat hepatocytes to increasing concentrations of inhibitor CHIR 98014 resulted in a two- to threefold stimulation of the GS activity ratio; above basal. MedChem Express HY-13076
      GSK-3 MedChem Express HY-13076
      GSK-3??/?? TargetMol T2608
      PI3K/Akt/mTOR MedChem Express HY-13076
      PI3K/Akt/mTOR Signaling TargetMol T2608
      PI3K/Akt/mTOR; Wnt/Hedgehog/Notch; MedChem Express HY-13076

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

Density: 1.6±0.1 g/cm3
Boiling Point: 795.1±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 115.6±3.0 kJ/mol
Flash Point: 434.7±35.7 °C
Index of Refraction: 1.761
Molar Refractivity: 123.6±0.5 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 4.01
ACD/BCF (pH 5.5): 658.01
ACD/KOC (pH 5.5): 3616.46
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 661.23
ACD/KOC (pH 7.4): 3634.15
Polar Surface Area: 152 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 70.9±7.0 dyne/cm
Molar Volume: 300.0±7.0 cm3

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