ChemSpider 2D Image | Setipiprant | C24H19FN2O3

Setipiprant

  • Molecular FormulaC24H19FN2O3
  • Average mass402.418 Da
  • Monoisotopic mass402.137970 Da
  • ChemSpider ID29738718

More details:






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

[8-Fluor-2-(1-naphthoyl)-1,2,3,4-tetrahydro-5H-pyrido[4,3-b]indol-5-yl]essigsäure [German] [ACD/IUPAC Name]
[8-Fluoro-2-(1-naphthoyl)-1,2,3,4-tetrahydro-5H-pyrido[4,3-b]indol-5-yl]acetic acid [ACD/IUPAC Name]
5H-Pyrido[4,3-b]indole-5-acetic acid, 8-fluoro-1,2,3,4-tetrahydro-2-(1-naphthalenylcarbonyl)- [ACD/Index Name]
866460-33-5 [RN]
9330
Acide [8-fluoro-2-(1-naphtoyl)-1,2,3,4-tétrahydro-5H-pyrido[4,3-b]indol-5-yl]acétique [French] [ACD/IUPAC Name]
BHF20LA2GM
Setipiprant [USAN] [Wiki]
2-(2-(1-naphthoyl)-8-fluoro-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)acetic acid
2-(2-(1-Naphthoyl)-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5(2H)-yl)acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ACT-129968 [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-44984]
    • Safety:

      20/21/22 Novochemy [NC-44984]
      20/21/36/37/39 Novochemy [NC-44984]
      GHS07; GHS09 Novochemy [NC-44984]
      H332; H403 Novochemy [NC-44984]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-44984]
      Warning Novochemy [NC-44984]
      Xn Novochemy [NC-44984]
    • Bio Activity:

      GPCR/G protein MedChem Express HY-16635
      GPCR/G protein; MedChem Express HY-16635
      Prostaglandin Receptor MedChem Express HY-16635
      Setipiprant is an orally available, selective CRTH2 antagonist. MedChem Express http://www.medchemexpress.com/dl-threo-2-methylisocitrate-sodium.html, HY-16635
      Setipiprant is an orally available, selective CRTH2 antagonist. CRTH2 is a G protein-coupled receptor for PGD2.;IC50 value: 6.0 nM;Target: PGD2;In vitro: Setipiprant is an orally available, selective CRTH2 (chemoattractant receptor-homologous molecule expressed on T helper [Th]-2 cells) antagonist. CRTH2 is a G protein-coupled receptor for prostaglandin (PGD2). PGD2 is produced by the mast cells and is a key mediator in various inflammatory diseases, including allergy and asthma. Binding of PGD2 to CRTH2, which are expressed on the surface of blood-borne cells, induces chemotaxis of Th2 cells, basophils, and eosinophils, and stimulates cytokine release from these cells. Thus, antagonism of CRTH2 receptors is considered to be a promising therapeutic target for various allergic diseases and asthma. MedChem Express HY-16635

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

Density: 1.4±0.1 g/cm3
Boiling Point: 690.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.3±3.0 kJ/mol
Flash Point: 371.4±31.5 °C
Index of Refraction: 1.682
Molar Refractivity: 110.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 21.94
ACD/KOC (pH 5.5): 133.86
ACD/LogD (pH 7.4): 0.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.26
Polar Surface Area: 63 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 53.9±7.0 dyne/cm
Molar Volume: 292.4±7.0 cm3

Click to predict properties on the Chemicalize site





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