ChemSpider 2D Image | HPGDS-inhibitor-1 | C19H19F4N3O

HPGDS-inhibitor-1

  • Molecular FormulaC19H19F4N3O
  • Average mass381.367 Da
  • Monoisotopic mass381.146423 Da
  • ChemSpider ID25058726

More details:

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

1033836-12-2 [RN]
3-Pyridinecarboxamide, 6-(3-fluorophenyl)-N-[1-(2,2,2-trifluoroethyl)-4-piperidinyl]- [ACD/Index Name]
6-(3-Fluorophenyl)-N-[1-(2,2,2-trifluoroethyl)-4-piperidinyl]nicotinamide [ACD/IUPAC Name]
6-(3-Fluorophényl)-N-[1-(2,2,2-trifluoroéthyl)-4-pipéridinyl]nicotinamide [French] [ACD/IUPAC Name]
6-(3-Fluorophenyl)-N-[1-(2,2,2-Trifluoroethyl)piperidin-4-Yl]pyridine-3-Carboxamide
6-(3-Fluorphenyl)-N-[1-(2,2,2-trifluorethyl)-4-piperidinyl]nicotinamid [German] [ACD/IUPAC Name]
HPGDS-inhibitor-1
[1033836-12-2]
3-Pyridinecarboxamide,6-(3-fluorophenyl)-N-[1-(2,2,2-trifluoroethyl)-4-piperidinyl]-
6-(3-fluorophenyl)-N-(1-(2,2,2-trifluoroethyl)piperidin-4-yl)nicotinamide
More...

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      Not Available Novochemy [NC-19274]

    • Safety:

      20/21/22 Novochemy [NC-19274]
      20/21/36/37/39 Novochemy [NC-19274]
      GHS07; GHS09 Novochemy [NC-19274]
      H332; H403 Novochemy [NC-19274]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-19274]
      R52/53 Novochemy [NC-19274]
      Warning Novochemy [NC-19274]

    • Target Organs:

      PGE Synthase inhibitor TargetMol T1804

    • Bio Activity:

      HPGDS TargetMol T1804
      HPGDS inhibitor 1 is a novel and selective Hematopoietic Prostaglandin D Synthase (HPGDS) inhibitor with an IC50 Value of 0.7 nM. MedChem Express
      HPGDS inhibitor 1 is a novel and selective Hematopoietic Prostaglandin D Synthase (HPGDS) inhibitor with an IC50 Value of 0.7 nM.; IC50 Value: 0.7 nM [1]; Target: HPGDS; HPGDS inhibitor 1 was elected for further profiling based on its enzyme and cell potency. MedChem Express HY-10439
      HPGDS inhibitor 1 is a novel and selective Hematopoietic Prostaglandin D Synthase (HPGDS) inhibitor with an IC50 Value of 0.7 nM.;IC50 Value: 0.7 nM [1];Target: HPGDSHPGDS inhibitor 1 was elected for further profiling based on its enzyme and cell potency. The compound illustrated equal potency against purified HPGDS from human , rat, dog, and sheep (IC50, 0.5-2.3 nM). HPGDS inhibitor 1 was profiled in a panel of cellular assays to screen for activity against several relevant human enzyme targets. Those assay indicated that HPGDS inhibitor 1 does not inhibit human L- PGDS, m-PGDS, COX-1, COX-2 or 5 LOX (IC50 values > 10000 nM).HPGDS inhibitor 1 had a solubility of 1.5 ug/ml (3.9 uM) at pH 6.5. The compound had excellent PK characteristics when dosed in rats at 1 mpk with 76% bioavailavility. Rats dosed orally with 1 and 10 mpk HPGDS inhibitor 1 were sacrificed at various times, and plasma concentrations of HPGDS inhibitor 1 and spleen PGD2 concentrations were measured. Oral adm MedChem Express HY-10439
      Immunology/Inflammation MedChem Express HY-10439
      Immunology/Inflammation TargetMol T1804
      Immunology/Inflammation; MedChem Express HY-10439
      PGE synthase MedChem Express HY-10439

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

Density: 1.3±0.1 g/cm3
Boiling Point: 487.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.3±3.0 kJ/mol
Flash Point: 248.5±28.7 °C
Index of Refraction: 1.559
Molar Refractivity: 92.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 46.45
ACD/KOC (pH 5.5): 443.54
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 92.34
ACD/KOC (pH 7.4): 881.65
Polar Surface Area: 45 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 47.4±5.0 dyne/cm
Molar Volume: 286.2±5.0 cm3

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