ChemSpider 2D Image | ent-Ruxolitinib | C17H18N6

ent-Ruxolitinib

  • Molecular FormulaC17H18N6
  • Average mass306.365 Da
  • Monoisotopic mass306.159302 Da
  • ChemSpider ID24750936
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(3S)-3-Cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile [ACD/IUPAC Name]
(3S)-3-Cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile [French] [ACD/IUPAC Name]
(3S)-3-Cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propannitril [German] [ACD/IUPAC Name]
1H-Pyrazole-1-propanenitrile, β-cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-, (βS)- [ACD/Index Name]
ent-Ruxolitinib
(?S)?-?-?cyclopentyl-?4-?(7H-?pyrrolo[2,?3-?d]?pyrimidin-?4-?yl)?-?1H-?Pyrazole-?1-?propanenitrile
(?S)?-?-?cyclopentyl-?4-?(7H-?pyrrolo[2,?3-?d]?pyrimidin-?4-?yl)?-1H-?Pyrazole-?1-?propanenitrile?
(3S)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
(b-R)-b-Cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazole-1-propanenitrile
(R)-3-(4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl)-3-cyclopentylpropanenitrile
More...

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

INCB018424 [DBID]
INCB18424 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      JAK MedChem Express HY-50856A
      JAK/STAT Signaling; MedChem Express HY-50856A
      S enantiomer of Ruxolitinib; Ruxolitinib(INCB018424) is the first potent, selective, JAK1/2 inhibitor to enter the clinic with IC50 of 3.3 nM/2.8 nM, MedChem Express http://www.medchemexpress.com/GDC-0879.html
      S enantiomer of Ruxolitinib; Ruxolitinib(INCB018424) is the first potent, selective, JAK1/2 inhibitor to enter the clinic with IC50 of 3.3 nM/2.8 nM, >130-fold selectivity for JAK1/2 versus JAK3. ;IC50 value: 3.3 nM/2.8 nM(JAK1/JAK2);Target: JAK1/2;In vitro: INCB018424 potently and selectively inhibits JAK2V617F-mediated signaling and proliferation in Ba/F3 cells and HEL cells. INCB018424 markedly increases apoptosis in a dose dependent manner in Ba/F3 cells. INCB018424 (64 nM) results in a doubling of cells with depolarized mitochondria in Ba/F3 cells. INCB018424 inhibits proliferating of erythroid progenitors from normal donors and polycythemia vera patients with IC50 of 407 nM and 223 nM, respectively. INCB018424 demonstrates remarkable potency against erythroid colony formation with IC50 of 67 nM [1].;In vivo: INCB018424 (180 mg/kg, orally, twice a day) results in survive rate of greater than 90% by day 22 in a JAK2V617F-driven mouse model. INCB018424 (180 mg/kg, orally, twice MedChem Express HY-50856A

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

Density: 1.4±0.1 g/cm3
Boiling Point: 592.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.4±3.0 kJ/mol
Flash Point: 312.2±30.1 °C
Index of Refraction: 1.747
Molar Refractivity: 88.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.69
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 24.37
ACD/KOC (pH 5.5): 340.81
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 24.73
ACD/KOC (pH 7.4): 345.80
Polar Surface Area: 83 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 61.4±7.0 dyne/cm
Molar Volume: 218.6±7.0 cm3

Click to predict properties on the Chemicalize site






Advertisement