ChemSpider 2D Image | Defactinib | C20H21F3N8O3S

Defactinib

  • Molecular FormulaC20H21F3N8O3S
  • Average mass510.493 Da
  • Monoisotopic mass510.140930 Da
  • ChemSpider ID32695161

More details:






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

1073154-85-4 [RN]
53O87HA2QU
9928
Benzamide, N-methyl-4-[[4-[[[3-[methyl(methylsulfonyl)amino]-2-pyrazinyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]- [ACD/Index Name]
defactinib [Spanish] [INN]
Defactinib [INN] [USAN]
défactinib [French] [INN]
defactinibum [Latin] [INN]
N-Methyl-4-({4-[({3-[methyl(methylsulfonyl)amino]-2-pyrazinyl}methyl)amino]-5-(trifluormethyl)-2-pyrimidinyl}amino)benzamid [German] [ACD/IUPAC Name]
N-Methyl-4-({4-[({3-[methyl(methylsulfonyl)amino]-2-pyrazinyl}methyl)amino]-5-(trifluoromethyl)-2-pyrimidinyl}amino)benzamide [ACD/IUPAC Name]
More...

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

PubChem Substance ID 329825761 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 2574
      H303;H313;H317;H333;H334;H335;H383 Axon Medchem 2574
      no pictogram Axon Medchem 2574
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P350 Axon Medchem 2574
      Warning Axon Medchem 2574
    • Target Organs:

      FAK inhibitor TargetMol T1996
    • Bio Activity:

      Angiogenesis TargetMol T1996
      Defactinib(VS-6063; PF-04554878) is a potent FAK phosphorylation inhibitor; overcomes YB-1?mediated paclitaxel; resistance by an AKT-dependent pathway.; IC50 value:; Target: FAK inhibitor; VS-6063 inhibited FAK phosphorylation at the Tyr397 site in a time- and dose-dependent manner. MedChem Express HY-12289
      Defactinib(VS-6063; PF-04554878) is a potent FAK phosphorylation inhibitor; overcomes YB-1?mediated paclitaxelresistance by an AKT-dependent pathway.;IC50 value:;Target: FAK inhibitorVS-6063 inhibited FAK phosphorylation at the Tyr397 site in a time- and dose-dependent manner. The combination of VS-6063 and paclitaxel markedly decreased proliferation and increased apoptosis, which resulted in 92.7% to 97.9% reductions in tumor weight. RPPA data showed that VS-6063 reduced levels of AKT and YB-1 in taxane-resistant cell lines. FAK inhibition enhanced chemosensitivity in taxane-resistant cells by decreasing YB-1 phosphorylation and subsequently CD44 in an AKT-dependent manner. MedChem Express HY-12289
      Defactinib(VS-6063; PF-04554878) is a potent FAK phosphorylation inhibitor; overcomes YB-1–mediated paclitaxel MedChem Express
      FAK MedChem Express HY-12289
      FAK TargetMol T1996
      Protein Tyrosine Kinase/RTK MedChem Express HY-12289
      Protein Tyrosine Kinase/RTK; MedChem Express HY-12289

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.616
Molar Refractivity: 119.3±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: -0.74
ACD/LogD (pH 5.5): 1.27
ACD/BCF (pH 5.5): 5.47
ACD/KOC (pH 5.5): 117.27
ACD/LogD (pH 7.4): 1.28
ACD/BCF (pH 7.4): 5.49
ACD/KOC (pH 7.4): 117.72
Polar Surface Area: 150 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 63.5±3.0 dyne/cm
Molar Volume: 341.4±3.0 cm3

Click to predict properties on the Chemicalize site






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