ChemSpider 2D Image | NBI 74330 | C32H27F4N5O3

NBI 74330

  • Molecular FormulaC32H27F4N5O3
  • Average mass605.582 Da
  • Monoisotopic mass605.205017 Da
  • ChemSpider ID24676696

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

855527-92-3 [RN]
Benzeneacetamide, N-[(1R)-1-[3-(4-ethoxyphenyl)-3,4-dihydro-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-4-fluoro-N-(3-pyridinylmethyl)-3-(trifluoromethyl)- [ACD/Index Name]
N-{(1R)-1-[3-(4-Ethoxyphenyl)-4-oxo-3,4-dihydropyrido[2,3-d]pyrimidin-2-yl]ethyl}-2-[4-fluor-3-(trifluormethyl)phenyl]-N-(3-pyridinylmethyl)acetamid [German] [ACD/IUPAC Name]
N-{(1R)-1-[3-(4-Ethoxyphenyl)-4-oxo-3,4-dihydropyrido[2,3-d]pyrimidin-2-yl]ethyl}-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(3-pyridinylmethyl)acetamide [ACD/IUPAC Name]
N-{(1R)-1-[3-(4-Éthoxyphényl)-4-oxo-3,4-dihydropyrido[2,3-d]pyrimidin-2-yl]éthyl}-2-[4-fluoro-3-(trifluorométhyl)phényl]-N-(3-pyridinylméthyl)acétamide [French] [ACD/IUPAC Name]
NBI 74330
(R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydropyrido[2,3-d]pyrimidin-2-yl)ethyl)-2-(4-fluoro-3-(trifluoromethyl)phenyl)-N-(pyridin-3-ylmethyl)acetamide
83704-23-8 [RN]
855527-92-3 (R-isomer)
CID 45784923
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      CXCR MedChem Express HY-15320
      GPCR/G protein MedChem Express HY-15320
      GPCR/G protein; Immunology/Inflammation; MedChem Express HY-15320
      NBI-74330 is a small molecule antagonist for CXCR3, NBI-74330 demonstrates potent inhibition of [(125)I]CXCL10 and [(125)I]CXCL11 specific binding (K(i) of 1.5 and 3.2 nM, respectively. MedChem Express
      NBI-74330 is a small molecule antagonist for CXCR3, NBI-74330 demonstrates potent inhibition of [(125)I]CXCL10 and [(125)I]CXCL11 specific binding (K(i) of 1.5 and 3.2 nM, respectively.; IC50 value: 1.5 nM (Ki, CXCL10); 3.2 nM (Ki, CXCL11) [1]; Target: CXCR3; in vitro: NBI-74330 demonstrated potent inhibition of [(125)I]CXCL10 and [(125)I]CXCL11 specific binding (K(i) of 1.5 and 3.2 nM, respectively) and of functional responses mediated by CXCR3, such as ligand-induced guanosine 5'-O-(3-[(35)S]thio)triphosphate ([(35)S]GTPgammaS) binding, calcium mobilization, and cellular chemotaxis (IC(50) of 7 to 18 nM). MedChem Express HY-15320
      NBI-74330 is a small molecule antagonist for CXCR3, NBI-74330 demonstrates potent inhibition of [(125)I]CXCL10 and [(125)I]CXCL11 specific binding (K(i) of 1.5 and 3.2 nM, respectively.;IC50 value: 1.5 nM (Ki, CXCL10); 3.2 nM (Ki, CXCL11) [1];Target: CXCR3;In vitro: NBI-74330 demonstrated potent inhibition of [(125)I]CXCL10 and [(125)I]CXCL11 specific binding (K(i) of 1.5 and 3.2 nM, respectively) and of functional responses mediated by CXCR3, such as ligand-induced guanosine 5'-O-(3-[(35)S]thio)triphosphate ([(35)S]GTPgammaS) binding, calcium mobilization, and cellular chemotaxis (IC(50) of 7 to 18 nM). NBI-74330 was selective for CXCR3 because it showed no significant inhibition of chemotactic responses to other chemokines and did not inhibit radioligand binding to a panel of nonchemokine G-protein coupled receptors. There was a striking difference in potencies among the three CXCR3 ligands, with CXCL11 >> CXCL10 > CXCL9 [1]. The affinity of a small molecule CXCR3 antagonist, NBI MedChem Express HY-15320

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 752.5±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 109.7±3.0 kJ/mol
Flash Point: 408.9±35.7 °C
Index of Refraction: 1.605
Molar Refractivity: 157.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 320.16
ACD/KOC (pH 5.5): 2126.79
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 339.20
ACD/KOC (pH 7.4): 2253.24
Polar Surface Area: 88 Å2
Polarizability: 62.3±0.5 10-24cm3
Surface Tension: 44.0±7.0 dyne/cm
Molar Volume: 456.1±7.0 cm3

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