ChemSpider 2D Image | Ruxolitinib | C17H18N6

Ruxolitinib

  • Molecular FormulaC17H18N6
  • Average mass306.365 Da
  • Monoisotopic mass306.159302 Da
  • ChemSpider ID25027389
  • defined stereocentres - 1 of 1 defined stereocentres


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(3R)-3-Cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile [French] [ACD/IUPAC Name]
(3R)-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)-, (βR)- [ACD/Index Name]
ruxolitinib [Spanish] [INN]
ruxolitinib [French] [INN]
ruxolitinibum [Latin] [INN]
UNII:82S8X8XX8H
руксолитиниб [Russian] [INN]
روكسوليتينيب [Arabic] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
INCB018424 [DBID]
INCB-018424 [DBID]
INCB18424 [DBID]
INCB424 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-16964]
    • Safety:

      20/21/22 Novochemy [NC-16964]
      20/21/36/37/39 Novochemy [NC-16964]
      GHS07; GHS09 Novochemy [NC-16964]
      H304; H403 Novochemy [NC-16964]
      L01XE18 Wikidata Q7383611
      P301+P310; P337+P313 Novochemy [NC-16964]
      R22 Novochemy [NC-16964]
      Warning Novochemy [NC-16964]
    • Chemical Class:

      A pyrazole substituted at position 1 by a 2-cyano-1-cyclopentylethyl group and at position 3 by a pyrrolo[2,3-<ital>d</ital>]pyrimidin-4-yl group. Used as the phosphate salt for the treatment of patie nts with intermediate or high-risk myelofibrosis, including primary myelofibrosis, post-polycythemia vera myelofibrosis and post-essential thrombocythemia myelofibrosis. ChEBI CHEBI:66919
    • Bio Activity:

      JAK MedChem Express HY-50856
      JAK/STAT Signaling; MedChem Express HY-50856
      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/ruxolitinib-sulfate.html
      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 a day) markedly reduces sple MedChem Express HY-50856

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

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