ChemSpider 2D Image | Fedratinib | C27H36N6O3S

Fedratinib

  • Molecular FormulaC27H36N6O3S
  • Average mass524.678 Da
  • Monoisotopic mass524.256958 Da
  • ChemSpider ID17626393

More details:






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

6L1XP550I6
936091-26-8 [RN]
9707
Benzenesulfonamide, N-(1,1-dimethylethyl)-3-[[5-methyl-2-[[4-[2-(1-pyrrolidinyl)ethoxy]phenyl]amino]-4-pyrimidinyl]amino]- [ACD/Index Name]
fedratinib [Spanish] [INN]
Fedratinib [INN] [USAN]
fédratinib [French] [INN]
fedratinibum [Latin] [INN]
Inrebic [Trade name]
N-(2-Methyl-2-propanyl)-3-{[5-methyl-2-({4-[2-(1-pyrrolidinyl)ethoxy]phenyl}amino)-4-pyrimidinyl]amino}benzenesulfonamide [ACD/IUPAC Name]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1588
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1588
      no pictogram Axon Medchem 1588
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1588
      Warning Axon Medchem 1588
    • Target Organs:

      JAK inhibitor; FLT3 inhibitor; RET inhibitor TargetMol T1995
    • Bio Activity:

      BET bromodomain MedChem Express HY-10409
      BET bromodomain JAK MedChem Express HY-10409
      Cell Cycle/DNA Damage MedChem Express HY-10409
      Cell Cycle/DNA Damage; JAK/STAT Signaling; MedChem Express HY-10409
      JAK2/FLT3/RET TargetMol T1995
      TG-101348 (SAR302503) is a selective inhibitor of JAK2 with IC50 of 3 nM, 35- and 334-fold more selective for JAK2 versus JAK1 and JAK3, TG-101348 also inhibit BRD4 with IC50 of 340 nM. MedChem Express
      TG-101348 (SAR302503) is a selective inhibitor of JAK2 with IC50 of 3 nM, 35- and 334-fold more selective for JAK2 versus JAK1 and JAK3, TG-101348 also inhibit BRD4 with IC50 of 340 nM.; IC50 value: 3 nM (JAK2); 340 nM (BRD4) [1] [4]; Target: JAK2; BRD4; in vitro: TG-101348 also significantly inhibits JAK2 V617F, Flt3, and Ret with IC50 of 3 nM, 15 nM, and 48 nM, respectively. MedChem Express HY-10409
      TG-101348 (SAR302503) is a selective inhibitor of JAK2 with IC50 of 3 nM, 35- and 334-fold more selective for JAK2 versus JAK1 and JAK3, TG-101348 also inhibit BRD4 with IC50 of 340 nM.;IC50 value: 3 nM (JAK2); 340 nM (BRD4) [1] [4];Target: JAK2; BRD4;In vitro: TG-101348 also significantly inhibits JAK2 V617F, Flt3, and Ret with IC50 of 3 nM, 15 nM, and 48 nM, respectively. TG101348 has an IC50 ~300-fold higher for the closely related JAK3 and is a less potent inhibitor of the JAK1 and TYK2 family members. TG101348 inhibits proliferation of a human erythroblast leukemia (HEL) cell line that harbors the JAK2V617F mutation, as well as a murine pro-B cell line expressing human JAK2V617F (Ba/F3 JAK2V617F), with IC50 of 305 nM and 270 nM, respectively. TG-101348 also inhibits proliferation of parental Ba/F3 cells to a comparable level, with IC50 of ~420 nM. TG101348 treatment reduces STAT5 phosphorylation at concentrations that parallel the concentrations required to inhibit cell prolif MedChem Express HY-10409
      Tyrosine Kinase/Adaptors; JAK/STAT Signaling TargetMol T1995

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

Density: 1.2±0.1 g/cm3
Boiling Point: 713.7±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.3±3.0 kJ/mol
Flash Point: 385.5±35.7 °C
Index of Refraction: 1.611
Molar Refractivity: 146.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 0.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.25
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 6.28
ACD/KOC (pH 7.4): 30.52
Polar Surface Area: 117 Å2
Polarizability: 57.9±0.5 10-24cm3
Surface Tension: 56.6±3.0 dyne/cm
Molar Volume: 420.7±3.0 cm3

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