ChemSpider 2D Image | Hesperadin | C29H32N4O3S

Hesperadin

  • Molecular FormulaC29H32N4O3S
  • Average mass516.654 Da
  • Monoisotopic mass516.219482 Da
  • ChemSpider ID8318096
  • Double-bond stereo - Double-bond stereo


More details:






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

422513-13-1 [RN]
Ethanesulfonamide, N-[(3Z)-2,3-dihydro-2-oxo-3-[phenyl[[4-(1-piperidinylmethyl)phenyl]amino]methylene]-1H-indol-5-yl]- [ACD/Index Name]
Hesperadin [Wiki]
N-[(3Z)-2-Oxo-3-(phenyl{[4-(1-piperidinylmethyl)phenyl]amino}methylen)-2,3-dihydro-1H-indol-5-yl]ethansulfonamid [German] [ACD/IUPAC Name]
N-[(3Z)-2-Oxo-3-(phenyl{[4-(1-piperidinylmethyl)phenyl]amino}methylene)-2,3-dihydro-1H-indol-5-yl]ethanesulfonamide [ACD/IUPAC Name]
N-[(3Z)-2-Oxo-3-(phényl{[4-(1-pipéridinylméthyl)phényl]amino}méthylène)-2,3-dihydro-1H-indol-5-yl]éthanesulfonamide [French] [ACD/IUPAC Name]
N-[(3Z)-2-Oxo-3-(phenyl{[4-(piperidin-1-ylmethyl)phenyl]amino}methylene)-2,3-dihydro-1H-indol-5-yl]ethanesulfonamide
PTR491OS14
TCMDC-135395
(Z)-N-(2-oxo-3-(phenyl((4-(piperidin-1-ylmethyl)phenyl)amino)methylene)indolin-5-yl)ethanesulfonamide
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 2096
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 2096
      no pictogram Axon Medchem 2096
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 2096
      Warning Axon Medchem 2096
    • Chemical Class:

      An oxindole that is indolin-2-one which is substituted at position 5 by an (ethylsulfonyl)nitrilo group and at position 2 by a methylidene group, which is itself substituted by a phenyl group and a [4 -(piperidin-1-ylmethyl)phenyl]amino group. An Aurora B kinase inhibitor, it is used to inhibit chromosome alignment and segregation. ChEBI CHEBI:70726, https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70726
    • Bio Activity:

      Aurora Kinase MedChem Express HY-12054
      Cell Cycle/DNA Damage MedChem Express HY-12054
      Cell Cycle/DNA Damage; MedChem Express HY-12054
      Hesperadin is a ATP-competitive inhibitor of Aurora B kinase with IC50 of 250 nM.; IC50 Value: 250 nM; Target: Aurora B; in vitro: Hesperadin prevents the phosphorylation of recombinant trypanosome histone H3 by the T. MedChem Express HY-12054
      XC50_3D7 (uM) (Plasmodium Falciparum, Malaria): 0.056493406 GlaxoSmithKline Malaria Set

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.675
Molar Refractivity: 146.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 0.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.82
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 4.05
ACD/KOC (pH 7.4): 29.21
Polar Surface Area: 99 Å2
Polarizability: 58.0±0.5 10-24cm3
Surface Tension: 64.6±3.0 dyne/cm
Molar Volume: 389.4±3.0 cm3

Click to predict properties on the Chemicalize site






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