ChemSpider 2D Image | MK-5108 | C22H21ClFN3O3S

MK-5108

  • Molecular FormulaC22H21ClFN3O3S
  • Average mass461.937 Da
  • Monoisotopic mass461.097626 Da
  • ChemSpider ID28189059

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1010085-13-8 [RN]
4-(3-Chloranyl-2-Fluoranyl-Phenoxy)-1-[[6-(1,3-Thiazol-2-Ylamino)pyridin-2-Yl]methyl]cyclohexane-1-Carboxylic Acid
Acide trans-4-(3-chloro-2-fluorophénoxy)-1-{[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]méthyl}cyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 4-(3-chloro-2-fluorophenoxy)-1-[[6-(2-thiazolylamino)-2-pyridinyl]methyl]-, trans- [ACD/Index Name]
MK-5108
trans-4-(3-Chlor-2-fluorphenoxy)-1-{[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl}cyclohexancarbonsäure [German] [ACD/IUPAC Name]
trans-4-(3-Chloro-2-fluorophenoxy)-1-{[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl}cyclohexanecarboxylic acid [ACD/IUPAC Name]
(1r,4r)-4-(3-chloro-2-fluorophenoxy)-1-((6-(thiazol-2-ylamino)pyridin-2-yl)methyl)cyclohexane-1-carboxylic acid
(1r,4r)-4-(3-chloro-2-fluorophenoxy)-1-((6-(thiazol-2-ylamino)pyridin-2-yl)methyl)cyclohexanecarboxylic acid
[1010085-13-8] [RN]
More...

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

H8J407531S [DBID]
UNII:H8J407531S [DBID]
UNII-H8J407531S [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Aurora Kinase MedChem Express HY-13252
      Cell Cycle/DNA Damage MedChem Express HY-13252
      Cell Cycle/DNA Damage; MedChem Express HY-13252
      MK-5108 (VX-689) is a highly selective Aurora A inhibitor with IC50 of 0.064 nM; 220- and 190-fold more selective for Aurora A than Aurora B/C. MedChem Express
      MK-5108 (VX-689) is a highly selective Aurora A inhibitor with IC50 of 0.064 nM; 220- and 190-fold more selective for Aurora A than Aurora B/C.; IC50 Value: 0.064 nM; Target: Aurora A; in vitro: MK-5108 inhibits Aurora-A activity in an ATP-competitive manner. MedChem Express HY-13252

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

Density: 1.4±0.1 g/cm3
Boiling Point: 637.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.0±3.0 kJ/mol
Flash Point: 339.4±34.3 °C
Index of Refraction: 1.651
Molar Refractivity: 118.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.58
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 197.14
ACD/KOC (pH 5.5): 680.53
ACD/LogD (pH 7.4): 1.94
ACD/BCF (pH 7.4): 3.30
ACD/KOC (pH 7.4): 11.38
Polar Surface Area: 113 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 67.5±3.0 dyne/cm
Molar Volume: 323.0±3.0 cm3

Click to predict properties on the Chemicalize site


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