ChemSpider 2D Image | Tandutinib | C31H42N6O4


  • Molecular FormulaC31H42N6O4
  • Average mass562.703 Da
  • Monoisotopic mass562.326782 Da
  • ChemSpider ID2302085

More details:

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

1-Piperazinecarboxamide, 4-[6-methoxy-7-[3-(1-piperidinyl)propoxy]-4-quinazolinyl]-N-[4-(1-methylethoxy)phenyl]- [ACD/Index Name]
387867-13-2 [RN]
4-(6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl)piperazine-1-carboxylic acid (4-isopropoxyphenyl)amide
N-(4-Isopropoxyphenyl)-4-{6-methoxy-7-[3-(1-piperidinyl)propoxy]-4-chinazolinyl}-1-piperazincarboxamid [German] [ACD/IUPAC Name]
N-(4-Isopropoxyphenyl)-4-{6-methoxy-7-[3-(1-piperidinyl)propoxy]-4-quinazolinyl}-1-piperazinecarboxamide [ACD/IUPAC Name]
N-(4-Isopropoxyphényl)-4-{6-méthoxy-7-[3-(1-pipéridinyl)propoxy]-4-quinazolinyl}-1-pipérazinecarboxamide [French] [ACD/IUPAC Name]

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

CT 53518 [DBID]
MLN 518 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1415
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1415
      no pictogram Axon Medchem 1415
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1415
      Warning Axon Medchem 1415
    • Target Organs:

      KDR inhibitor;PDGFR?? inhibitor;CSF-1R inhibitor;c-Kit inhibitor;FLT3 inhibitor TargetMol T1667
    • Chemical Class:

      An <element>N</element>-arylpiperazine that is piperazine in which the hydrogen attached to the nitrogen at position 1 is replaced by a 6-methoxy-7-[3-(piperidin-1-yl)propoxy]quinazolin-4-yl group, wh ile the hydrogen attached to the nitrogen at position 4 is replaced by a (<ital>p</ital>-isopropoxyphenyl)aminocarbonyl group. Tandutinib is an inhibitor of tyrosine kinases FLT3, PDGFR and KIT. ChEBI CHEBI:90237
    • Bio Activity:

      FLT3 MedChem Express HY-10202
      KDR;PDGFR??;CSF-1R;c-Kit;FLT3 TargetMol T1667
      Protein Tyrosine Kinase/RTK MedChem Express HY-10202
      Protein Tyrosine Kinase/RTK; MedChem Express HY-10202
      Tandutinib (MLN518, CT53518) is a potent FLT3 antagonist with IC50 of 0.22 ?M, also inhibits PDGFR and c-Kit, 15 to 20-fold higher potency for FLT3 versus CSF-1R and >100-fold selectivity for the same target versus FGFR, EGFR and KDR. MedChem Express HY-10202
      Tyrosine Kinase/Adaptors TargetMol T1667

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

Density: 1.2±0.1 g/cm3
Boiling Point: 769.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 112.0±3.0 kJ/mol
Flash Point: 419.2±32.9 °C
Index of Refraction: 1.611
Molar Refractivity: 161.0±0.3 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 3.48
ACD/LogD (pH 5.5): -0.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 92 Å2
Polarizability: 63.8±0.5 10-24cm3
Surface Tension: 54.7±3.0 dyne/cm
Molar Volume: 463.9±3.0 cm3

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