ChemSpider 2D Image | I-BET726 | C25H23ClN2O3

I-BET726

  • Molecular FormulaC25H23ClN2O3
  • Average mass434.915 Da
  • Monoisotopic mass434.139709 Da
  • ChemSpider ID28661561

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1300031-52-0 [RN]
4-[(2s,4r)-1-Acetyl-4-[(4-Chlorophenyl)amino]-2-Methyl-1,2,3,4-Tetrahydroquinolin-6-Yl]benzoic Acid
4-[(2S,4R)-1-acetyl-4-[(4-chlorophenyl)amino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
4-{(2S,4R)-1-Acetyl-4-[(4-chlorophenyl)amino]-2-methyl-1,2,3,4-tetrahydro-6-quinolinyl}benzoic acid [ACD/IUPAC Name]
4-{(2S,4R)-1-Acetyl-4-[(4-chlorphenyl)amino]-2-methyl-1,2,3,4-tetrahydro-6-chinolinyl}benzoesäure [German] [ACD/IUPAC Name]
Acide 4-{(2S,4R)-1-acétyl-4-[(4-chlorophényl)amino]-2-méthyl-1,2,3,4-tétrahydro-6-quinoléinyl}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(2S,4R)-1-acetyl-4-[(4-chlorophenyl)amino]-1,2,3,4-tetrahydro-2-methyl-6-quinolinyl]- [ACD/Index Name]
I-BET726
[1300031-52-0] [RN]
1300692-96-9 [RN]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      BET bromodomain MedChem Express HY-13960
      Cell Cycle/DNA Damage MedChem Express HY-13960
      Cell Cycle/DNA Damage; MedChem Express HY-13960
      GSK1324726A (I-BET726) is a novel, potent, and selective small molecule inhibitor of BET proteins with high affinity to BRD2 (IC50= 41 nM), BRD3 (IC50= 31 nM), and BRD4 (IC50= 22 nM). MedChem Express
      GSK1324726A (I-BET726) is a novel, potent, and selective small molecule inhibitor of BET proteins with high affinity to BRD2 (IC50= 41 nM), BRD3 (IC50= 31 nM), and BRD4 (IC50= 22 nM).; IC50 Value: 41 nM (BRD2); 31 nM (BRD3); 22 nM (BRD4) [1]; Target: BET protein ; in vitro: I-BET726 is a novel small molecule inhibitor that binds to the acetyl-lysine recognition pocket of BET family proteins. MedChem Express HY-13960
      GSK1324726A (I-BET726) is a novel, potent, and selective small molecule inhibitor of BET proteins with high affinity to BRD2 (IC50= 41 nM), BRD3 (IC50= 31 nM), and BRD4 (IC50= 22 nM).;IC50 Value: 41 nM (BRD2); 31 nM (BRD3); 22 nM (BRD4) [1];Target: BET protein ;In vitro: I-BET726 is a novel small molecule inhibitor that binds to the acetyl-lysine recognition pocket of BET family proteins. It binds with high affinity to BRD2 (IC50= 41 nM), BRD3 (IC50= 31 nM), and BRD4 (IC50= 22 nM), and competes with tetra-acetylated histone H4 peptides (K5ac, K8ac, K12ac, K16ac) for binding to the bromodomains of these proteins. I-BET726 is highly selective for BET family proteins, exhibiting no binding affinity for any bromodomain-containing homolog tested with the exception of CREBBP, for which I-BET726 binds with >1000-fold lower affinity than to BET family proteins. Since potent anti-proliferative activity was observed for BET inhibitors in MYC-driven hematologic cancer models, we screened a pa MedChem Express HY-13960

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

Density: 1.3±0.1 g/cm3
Boiling Point: 707.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.6±3.0 kJ/mol
Flash Point: 381.6±32.9 °C
Index of Refraction: 1.650
Molar Refractivity: 121.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.67
ACD/LogD (pH 5.5): 4.19
ACD/BCF (pH 5.5): 448.38
ACD/KOC (pH 5.5): 1194.30
ACD/LogD (pH 7.4): 2.62
ACD/BCF (pH 7.4): 11.87
ACD/KOC (pH 7.4): 31.62
Polar Surface Area: 70 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 56.1±3.0 dyne/cm
Molar Volume: 333.3±3.0 cm3

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