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ChemSpider 2D Image | Baricitinib | C16H17N7O2S

Baricitinib

  • Molecular FormulaC16H17N7O2S
  • Average mass371.417 Da
  • Monoisotopic mass371.116455 Da
  • ChemSpider ID26373084

More details:






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

{1-(Ethylsulfonyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]-3-azetidinyl}acetonitril [German] [ACD/IUPAC Name]
{1-(Ethylsulfonyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]-3-azetidinyl}acetonitrile [ACD/IUPAC Name]
{1-(Éthylsulfonyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]-3-azétidinyl}acétonitrile [French] [ACD/IUPAC Name]
{1-(ethylsulfonyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-3-yl}ethanenitrile
1187594-09-7 [RN]
3-Azetidineacetonitrile, 1-(ethylsulfonyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]- [ACD/Index Name]
Baricitinib [Spanish] [INN]
Baricitinib [French] [INN]
Baricitinibum [Latin] [INN]
More...

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

PubChem Substance ID 329825761 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1955
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1955
      no pictogram Axon Medchem 1955
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1955
      Warning Axon Medchem 1955
    • Target Organs:

      JAK inhibitor TargetMol T2485
    • Bio Activity:

      Baricitinib(INCB 028050; LY 3009104) is a selective JAK1 and JAK2 inhibitor with IC50 of 5.9 nM and 5.7 nM, ~70 and ~10-fold selective versus JAK3 and Tyk2, no inhibition to c-Met and Chk2. MedChem Express
      Baricitinib(INCB 028050; LY 3009104) is a selective JAK1 and JAK2 inhibitor with IC50 of 5.9 nM and 5.7 nM, ~70 and ~10-fold selective versus JAK3 and Tyk2, no inhibition to c-Met and Chk2.;IC50 Value: JAK1 (5.9 nM) and JAK2 (5.7 nM) [1].;Target: JAK1/2;In vitro: INCB028050 inhibits intracellular signaling of multiple proinflammatory cytokines including IL-6 and IL-23 at concentrations <50 nM. Significant efficacy, as assessed by improvements in clinical, histologic and radiographic signs of disease, was achieved in the rat adjuvant arthritis model with doses of INCB028050 providing partial and/or periodic inhibition of JAK1/JAK2 and no inhibition of JAK3 [1].;In vivo: The efficacy following daily oral administration of INCB028050 was assessed at doses of 1, 3, or 10 mg/kg based on its pharmacokinetic profile in this species. Disease severity was assessed periodically, scoring clinical signs of disease. These doses were based on the PK/PD relationship established with the IL-6 WBA MedChem Express HY-15315
      JAK MedChem Express HY-15315
      JAK/STAT Signaling TargetMol T2485
      JAK/STAT Signaling; Protein Tyrosine Kinase/RTK; MedChem Express HY-15315
      JAK1;JAK2;TYK2;JAK3 TargetMol T2485

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

Density: 1.6±0.1 g/cm3
Boiling Point: 707.2±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 103.5±3.0 kJ/mol
Flash Point: 381.5±35.7 °C
Index of Refraction: 1.763
Molar Refractivity: 98.2±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -0.06
ACD/LogD (pH 5.5): 0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 27.91
ACD/LogD (pH 7.4): 0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 28.35
Polar Surface Area: 129 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 73.0±7.0 dyne/cm
Molar Volume: 238.1±7.0 cm3

Click to predict properties on the Chemicalize site






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