ChemSpider 2D Image | bemcentinib | C30H34N8


  • Molecular FormulaC30H34N8
  • Average mass506.645 Da
  • Monoisotopic mass506.290649 Da
  • ChemSpider ID28637805
  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-(6,7-Dihydro-5H-benzo[6,7]cyclohepta[1,2-c]pyridazin-3-yl)-N3-[(7S)-7-(1-pyrrolidinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-1H-1,2,4-triazol-3,5-diamin [German] [ACD/IUPAC Name]
1-(6,7-Dihydro-5H-benzo[6,7]cyclohepta[1,2-c]pyridazin-3-yl)-N3-[(7S)-7-(1-pyrrolidinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-1H-1,2,4-triazole-3,5-diamine [ACD/IUPAC Name]
1-(6,7-Dihydro-5H-benzo[6,7]cyclohepta[1,2-c]pyridazin-3-yl)-N3-[(7S)-7-(1-pyrrolidinyl)-6,7,8,9-tétrahydro-5H-benzo[7]annulén-2-yl]-1H-1,2,4-triazole-3,5-diamine [French] [ACD/IUPAC Name]
1037624-75-1 [RN]
1H-1,2,4-Triazole-3,5-diamine, 1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-c]pyridazin-3-yl)-N3-[(7S)-6,7,8,9-tetrahydro-7-(1-pyrrolidinyl)-5H-benzocyclohepten-2-yl]- [ACD/Index Name]
bemcentinib [INN]
bemcentinib [French] [INN]
bemcentinib [Spanish] [INN]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Axl MedChem Express HY-15150
      Protein Tyrosine Kinase/RTK MedChem Express HY-15150
      Protein Tyrosine Kinase/RTK; MedChem Express HY-15150
      R428 is a potent and selective small-molecule inhibitor(IC50=14 nM), blocks the activities of Axl. MedChem Express, HY-15150
      R428 is a potent and selective small-molecule inhibitor(IC50=14 nM), blocks the activities of Axl. ;IC50 value: 14 nM [1];Target: Axl kinase;In vitro: R428 exhibited potent activity (EC50/IC50, 14 nmol/L) in both in vitro biochemical kinase assays using recombinant Axl protein and a cell-based assay reflecting Axl signaling in HeLa cells that uses downstream phosphorylation of Akt on Ser473 as the readout. R428 potently blocked autophosphorylation on a COOH-terminal multiple docking site, Tyr821, stimulated by either antibody-mediated cross-linking or Gas6[1]. Pharmacological inhibition of Axl with R428 in EAC cell lines significantly reduced anchorage-independent growth, invasion and migration [2].;In vivo: Pharmacologic investigations revealed favorable exposure after oral administration such that R428-treated tumors displayed a dose-dependent reduction in expression of the cytokine granulocyte macrophage colony-stimulating factor and the epithelial-mesenchymal transition transc MedChem Express HY-15150

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

Density: 1.4±0.1 g/cm3
Boiling Point: 799.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 116.3±3.0 kJ/mol
Flash Point: 437.4±35.7 °C
Index of Refraction: 1.768
Molar Refractivity: 148.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 4.55
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 2.11
ACD/KOC (pH 5.5): 7.85
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 5.49
ACD/KOC (pH 7.4): 20.45
Polar Surface Area: 98 Å2
Polarizability: 58.7±0.5 10-24cm3
Surface Tension: 62.3±7.0 dyne/cm
Molar Volume: 357.1±7.0 cm3

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