ChemSpider 2D Image | Mps1-IN-1 | C28H33N5O4S


  • Molecular FormulaC28H33N5O4S
  • Average mass535.658 Da
  • Monoisotopic mass535.225342 Da
  • ChemSpider ID24603930

More details:

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

1-{4-[(4-{[2-(Isopropylsulfonyl)phenyl]amino}-1H-pyrrolo[2,3-b]pyridin-6-yl)amino]-3-methoxyphenyl}-4-piperidinol [German] [ACD/IUPAC Name]
1-{4-[(4-{[2-(Isopropylsulfonyl)phenyl]amino}-1H-pyrrolo[2,3-b]pyridin-6-yl)amino]-3-methoxyphenyl}-4-piperidinol [ACD/IUPAC Name]
1-{4-[(4-{[2-(Isopropylsulfonyl)phényl]amino}-1H-pyrrolo[2,3-b]pyridin-6-yl)amino]-3-méthoxyphényl}-4-pipéridinol [French] [ACD/IUPAC Name]
1125593-20-5 [RN]
4-Piperidinol, 1-[3-methoxy-4-[[4-[[2-[(1-methylethyl)sulfonyl]phenyl]amino]-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]- [ACD/Index Name]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Cell Cycle/DNA Damage MedChem Express HY-13298
      Cell Cycle/DNA Damage; MedChem Express HY-13298
      Mps1 MedChem Express HY-13298
      Mps1-IN-1 is a highly potent and selectibe Mpsl inhibitor with IC50 of 367 nM; MedChem Express
      Mps1-IN-1 is a highly potent and selectibe Mpsl inhibitor with IC50 of 367 nM; >1000-fold selectivity relative to the 352 member kinase panel with the major exceptions of Alk and Ltk.; IC50 value: 367 nM [1]; Target: Mps1 inhibitor; As assessed by flow cytometry, administration of Mps1-IN-1 to U2OS cells arrested in mitosis using nocodazole, resulted in a dose-dependent accumulation of 4c pHistone H3 negative cells. MedChem Express HY-13298

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.673
Molar Refractivity: 148.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 4.17
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 2.37
ACD/KOC (pH 5.5): 14.62
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 70.82
ACD/KOC (pH 7.4): 436.67
Polar Surface Area: 128 Å2
Polarizability: 58.8±0.5 10-24cm3
Surface Tension: 67.3±3.0 dyne/cm
Molar Volume: 395.6±3.0 cm3

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