ChemSpider 2D Image | N-[4-({3-Chloro-4-[(3-fluorobenzyl)oxy]phenyl}amino)-6-quinazolinyl]acrylamide | C24H18ClFN4O2

N-[4-({3-Chloro-4-[(3-fluorobenzyl)oxy]phenyl}amino)-6-quinazolinyl]acrylamide

  • Molecular FormulaC24H18ClFN4O2
  • Average mass448.877 Da
  • Monoisotopic mass448.110229 Da
  • ChemSpider ID25027184

More details:

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

2-Propenamide, N-[4-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]amino]-6-quinazolinyl]- [ACD/Index Name]
N-[4-({3-Chlor-4-[(3-fluorbenzyl)oxy]phenyl}amino)-6-chinazolinyl]acrylamid [German] [ACD/IUPAC Name]
N-[4-({3-Chloro-4-[(3-fluorobenzyl)oxy]phenyl}amino)-6-quinazolinyl]acrylamide [ACD/IUPAC Name]
N-[4-({3-Chloro-4-[(3-fluorobenzyl)oxy]phényl}amino)-6-quinazolinyl]acrylamide [French] [ACD/IUPAC Name]
N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-quinazolinyl]-2-propenamide
[897383-62-9]
1050500-29-2 [RN]
897383-62-9 [RN]
Allitinib
AST 1306
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      AST-1306 is a novel irreversible inhibitor of EGFR and ErbB2 with IC50 of 0.5 nM and 3 nM, also effective in mutation EGFR T790M/L858R, more potent to ErbB2-overexpressing cells, 3000-fold selective f or ErbB family than other kinases. MedChem Express
      AST-1306 is a novel irreversible inhibitor of EGFR and ErbB2 with IC50 of 0.5 nM and 3 nM, also effective in mutation EGFR T790M/L858R, more potent to ErbB2-overexpressing cells, 3000-fold selective for ErbB family than other kinases.; IC50 value: 0.5/3 nM (EGFR/Erb2)[1]; Target: EGFR/Erb2;Mutant EGFR T790M/L858R; AST-1306 functions as an irreversible inhibitor, most likely through covalent interaction with Cys797 and Cys805 in the catalytic domains of EGFR and ErbB2, respectively. MedChem Express HY-15375
      AST-1306 is a novel irreversible inhibitor of EGFR and ErbB2 with IC50 of 0.5 nM and 3 nM, also effective in mutation EGFR T790M/L858R, more potent to ErbB2-overexpressing cells, 3000-fold selective for ErbB family than other kinases.;IC50 value: 0.5/3 nM (EGFR/Erb2)[1];Target: EGFR/Erb2;Mutant EGFR T790M/L858RAST-1306 functions as an irreversible inhibitor, most likely through covalent interaction with Cys797 and Cys805 in the catalytic domains of EGFR and ErbB2, respectively. Further studies showed that AST-1306 inactivated pathways downstream of these receptors and thereby inhibited the proliferation of a panel of cancer cell lines. AST-1306 is a potent(pM) and selective inhibitor of EGFR and ErbB4 (IC50 = 500pM and 800 pM, respectively). AST-1306 blocks phosphorylation of EGFR and also prevents downstream pathways. AST-1306 also dose-dependently inhibits EGF-induced EGFR phosphorylation in the A549 cancer cell line. MedChem Express HY-15375
      EGFR MedChem Express HY-15375
      JAK/STAT Signaling MedChem Express HY-15375
      JAK/STAT Signaling; Protein Tyrosine Kinase/RTK; MedChem Express HY-15375

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

Density: 1.4±0.1 g/cm3
Boiling Point: 655.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.5±3.0 kJ/mol
Flash Point: 349.9±31.5 °C
Index of Refraction: 1.700
Molar Refractivity: 124.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.02
ACD/LogD (pH 5.5): 4.96
ACD/BCF (pH 5.5): 3068.63
ACD/KOC (pH 5.5): 9405.28
ACD/LogD (pH 7.4): 5.18
ACD/BCF (pH 7.4): 5116.81
ACD/KOC (pH 7.4): 15682.89
Polar Surface Area: 76 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 60.6±3.0 dyne/cm
Molar Volume: 321.6±3.0 cm3

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