NBI-74330 - CAS 855527-92-3
Catalog number: 855527-92-3
Category: Inhibitor
Not Intended for Therapeutic Use. For research use only.
Molecular Formula:
C32H27F4N5O3
Molecular Weight:
605.58
COA:
Inquire
Targets:
CXCR
Description:
A small molecule antagonist for CXCR3
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Brife Description:
A small molecule antagonist for CXCR3
Appearance:
Light yellow to yellow Solid
Synonyms:
N-1R-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydropyrido(2,3-d)pyrimidin-2-yl)-ethyl-N-pyridin-3-ylmethyl-2-(4-fluoro-3-trifluoromethylphenyl)acetamide
Solubility:
in DMSO > 10 mM
Storage:
Please store the product under the recommended conditions in the Certificate of Analysis.
MSDS:
Inquire
Quality Standard:
In-house
Quantity:
Grams-Kilos
InChIKey:
XMRGQUDUVGRCBS-HXUWFJFHSA-N
InChI:
1S/C32H27F4N5O3/c1-3-44-24-11-9-23(10-12-24)41-30(39-29-25(31(41)43)7-5-15-38-29)20(2)40(19-22-6-4-14-37-18-22)28(42)17-21-8-13-27(33)26(16-21)32(34,35)36/h4-16,18,20H,3,17,19H2,1-2H3/t20-/m1/s1
Canonical SMILES:
CCOC1=CC=C(C=C1)N2C(=O)C3=C(N=CC=C3)N=C2C(C)N(CC4=CN=CC=C4)C(=O)CC5=CC(=C(C=C5)F)C(F)(F)F
1.Analysis of the pharmacokinetic/pharmacodynamic relationship of a small molecule CXCR3 antagonist, NBI-74330, using a murine CXCR3 internalization assay.
Jopling LA1, Watt GF, Fisher S, Birch H, Coggon S, Christie MI. Br J Pharmacol. 2007 Dec;152(8):1260-71. Epub 2007 Nov 5.
BACKGROUND AND PURPOSE: Pharmacokinetic/pharmacodynamic (PK/PD) models are necessary to relate the degree of drug exposure in vivo to target blockade and pharmacological efficacy. This manuscript describes a murine agonist-induced CXCR3 receptor internalization assay and demonstrates its utility for PK/PD analyses.
2.Identification of overlapping but differential binding sites for the high-affinity CXCR3 antagonists NBI-74330 and VUF11211.
Scholten DJ1, Roumen L, Wijtmans M, Verkade-Vreeker MC, Custers H, Lai M, de Hooge D, Canals M, de Esch IJ, Smit MJ, de Graaf C, Leurs R. Mol Pharmacol. 2014 Jan;85(1):116-26. doi: 10.1124/mol.113.088633. Epub 2013 Oct 30.
CXC chemokine receptor CXCR3 and/or its main three ligands CXCL9, CXCL10, and CXCL11 are highly upregulated in a variety of diseases. As such, considerable efforts have been made to develop small-molecule receptor CXCR3 antagonists, yielding distinct chemical classes of antagonists blocking binding and/or function of CXCR3 chemokines. Although it is suggested that these compounds bind in an allosteric fashion, thus far no evidence has been provided regarding the molecular details of their interaction with CXCR3. Using site-directed mutagenesis complemented with in silico homology modeling, we report the binding modes of two high-affinity CXCR3 antagonists of distinct chemotypes: VUF11211 [(S)-5-chloro-6-(4-(1-(4-chlorobenzyl)piperidin-4-yl)-3-ethylpiperazin-1-yl)-N-ethylnicotinamide] (piperazinyl-piperidine) with a rigid elongated structure containing two basic groups and 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] (8-azaquinazolinone) without any basic group.
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Chemical Structure

CAS 855527-92-3 NBI-74330

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