ChemSpider 2D Image | Ispinesib | C30H33ClN4O2

Ispinesib

  • Molecular FormulaC30H33ClN4O2
  • Average mass517.062 Da
  • Monoisotopic mass516.229187 Da
  • ChemSpider ID5254395

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

336113-53-2 [RN]
Benzamide, N-(3-aminopropyl)-N-[(1R)-1-[7-chloro-3,4-dihydro-4-oxo-3-(phenylmethyl)-2-quinazolinyl]-2-methylpropyl]-4-methyl- [ACD/Index Name]
BKT5F9C2NI
ispinesib [Spanish] [INN]
Ispinesib [INN]
ispinésib [French] [INN]
ispinesibum [Latin] [INN]
N-(3-Aminopropyl)-N-[(1R)-1-(3-benzyl-7-chlor-4-oxo-3,4-dihydro-2-chinazolinyl)-2-methylpropyl]-4-methylbenzamid [German] [ACD/IUPAC Name]
N-(3-Aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxo-3,4-dihydro-2-quinazolinyl)-2-methylpropyl]-4-methylbenzamide [ACD/IUPAC Name]
N-(3-Aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxo-3,4-dihydro-2-quinazolinyl)-2-méthylpropyl]-4-méthylbenzamide [French] [ACD/IUPAC Name]
More...

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

8570 [DBID]
CCRIS 4693 [DBID]
nchembio.2007.34-comp1 [DBID]
SB-715992 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      ATPase Tocris Bioscience 5408
      ATPases/GTPases Tocris Bioscience 5408
      Cell Biology Tocris Bioscience 5408
      Cell Cycle/DNA Damage MedChem Express HY-50759
      Cell Cycle/DNA Damage; MedChem Express HY-50759
      Cytoskeleton and Motor Proteins Tocris Bioscience 5408
      Enzymes Tocris Bioscience 5408
      High affinity allosteric kinesin spindle protein (KSP) inhibitor (Ki app = 1.7 nM). Exhibits >10,000-fold selectivity for KSP over a range of other mitotic kinesins. Inhibits proliferation and induces apoptosis of prostate and breast cancer cells in vitro. Induces tumor regression of breast cancer cell xenografts in mice. Tocris Bioscience 5408
      High affinity allosteric kinesin spindle protein (KSP) inhibitor (Ki app = 1.7 nM). Exhibits >10,000-fold selectivity for KSP over a range of other mitotic kinesins. Inhibits proliferation and induces apoptosis of prostate and breast cancer cells in vitro. Induces tumor regression of breast cancer cell xenografts in mice. Tocris Bioscience 5408
      High affinity and selective allosteric KSP inhibitor Tocris Bioscience 5408
      Ispinesib (SB-715992) is a potent, specific and reversible inhibitor of KSP (HsEg5) with Ki of 1.7 nM. MedChem Express http://www.medchemexpress.com/vtp-27999.html, HY-50759
      Ispinesib (SB-715992) is a potent, specific and reversible inhibitor of KSP (HsEg5) with Ki of 1.7 nM. ;IC50 Value: 1.7 nM(Ki);Target: Ksp;In vitro: Ispinesib is a potent, allosteric, reversible, and specific inhibitor of KSP, which changes the binding property of KSP to microtubules and disturbs its movement by inhibiting ADP release without altering the release of the KSP-ADP complex from the microtubule. Ispinesib shows potent cytotoxic activity in a panel of tumor cell lines, including Colo205, Colo201, HT-29, M5076, Madison-109, and MX-1, with IC50 of 1.2 nM to 9.5 nM. In PC-3 prostate cancer cells, Ispinesib (15 nM and 30 nM) blocks cell proliferation and induces apoptosis by regulating the expression levels of genes that controls apoptosis, cell proliferation, cell cycle, and cell signaling, such as EGFR, p27, p15, and IL-11. In a panel of 53 breast cell lines, Ispinesib (7.4 nM?600 nM) demonstrates broad inhibitory activity. In BT-474 and MDA-MB-468 cells, Ispinesib (150 nM MedChem Express HY-50759
      Kinesin Tocris Bioscience 5408
      Ksp MedChem Express HY-50759

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 708.0±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 103.6±3.0 kJ/mol
Flash Point: 382.0±35.7 °C
Index of Refraction: 1.619
Molar Refractivity: 149.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 5.20
ACD/LogD (pH 5.5): 1.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.59
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 11.53
ACD/KOC (pH 7.4): 56.13
Polar Surface Area: 79 Å2
Polarizability: 59.2±0.5 10-24cm3
Surface Tension: 45.8±7.0 dyne/cm
Molar Volume: 425.2±7.0 cm3

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