NE 52-QQ57

Alias: NE52QQ57; NE 52-QQ57; NE52-QQ57; NE-52-QQ57; NE-52QQ57; NE 52QQ57
Cat No.:V32986 Purity: ≥98%
NE 52-QQ57 is a selective, orally bioactive GPR4 antagonist (inhibitor) with IC50 of 70 nM.
NE 52-QQ57 Chemical Structure CAS No.: 1401728-56-0
Product category: GPR
This product is for research use only, not for human use. We do not sell to patients.
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25mg
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Product Description
NE 52-QQ57 is a selective, orally bioactive GPR4 antagonist (inhibitor) with IC50 of 70 nM. NE 52-QQ57 has anti~inflammatory activity.
Biological Activity I Assay Protocols (From Reference)
Targets
TNF-α; IL-1β; IL-6; iNOS; NO
ln Vitro
NE 52-QQ57 efficiently inhibits GPR4-mediated cAMP accumulation (IC50 26.8 nM) in HEK293 cells)[2].
ln Vivo
NE 52-QQ57 (Compound 13) demonstrates a notable reduction in inflammation in the rat antigen-induced arthritis model following oral treatment at a dose of 30 mg/kg bid for 20 days[1]. As shown in the rat complete Freund's adjuvant model, NE 52-QQ57 (30 mg/kg bid po for 4 days) also inhibits pain and angiogenesis in the mouse chamber model[1].
Animal Protocol
Female FVB mice (8-10 weeks)
30 mg/kg
Oral, 4 days, bid
References

[1]. Development of Selective, Orally Active GPR4 Antagonists with Modulatory Effects on Nociception, Inflammation, and Angiogenesis. J Med Chem. 2017 May 11;60(9):3672-3683.

[2]. CNS distribution, signalling properties and central effects of G-protein coupled receptor 4. Neuropharmacology. 2018 Aug;138:381-392.

These protocols are for reference only. InvivoChem does not independently validate these methods.
Physicochemical Properties
Molecular Formula
C24H28N6O
Molecular Weight
416.518724441528
Exact Mass
416.23
Elemental Analysis
C, 69.21; H, 6.78; N, 20.18; O, 3.84
CAS #
1401728-56-0
Appearance
Solid powder
SMILES
CCC1=NN2C(=CC(=NC2=C1CC3=CC=C(C=C3)C4=NN=C(O4)C5CCNCC5)C)C
InChi Key
HXPQWNPLNIEJOW-UHFFFAOYSA-N
InChi Code
InChI=1S/C24H28N6O/c1-4-21-20(22-26-15(2)13-16(3)30(22)29-21)14-17-5-7-18(8-6-17)23-27-28-24(31-23)19-9-11-25-12-10-19/h5-8,13,19,25H,4,9-12,14H2,1-3H3
Chemical Name
2-[4-[(2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]phenyl]-5-piperidin-4-yl-1,3,4-oxadiazole
Synonyms
NE52QQ57; NE 52-QQ57; NE52-QQ57; NE-52-QQ57; NE-52QQ57; NE 52QQ57
HS Tariff Code
2934.99.9001
Storage

Powder      -20°C    3 years

                     4°C     2 years

In solvent   -80°C    6 months

                  -20°C    1 month

Shipping Condition
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
Solubility Data
Solubility (In Vitro)
DMSO: ~20 mg/mL (~48.0 mM)
Ethanol: ~45 mg/mL
Solubility (In Vivo)
Solubility in Formulation 1: ≥ 2 mg/mL (4.80 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 20.0 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL.
Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution.

Solubility in Formulation 2: ≥ 2 mg/mL (4.80 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), clear solution.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 20.0 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly.
Preparation of 20% SBE-β-CD in Saline (4°C,1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution.

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Solubility in Formulation 3: ≥ 2 mg/mL (4.80 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 20.0 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly.


 (Please use freshly prepared in vivo formulations for optimal results.)
Preparing Stock Solutions 1 mg 5 mg 10 mg
1 mM 2.4008 mL 12.0042 mL 24.0085 mL
5 mM 0.4802 mL 2.4008 mL 4.8017 mL
10 mM 0.2401 mL 1.2004 mL 2.4008 mL

*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.

Calculator

Molarity Calculator allows you to calculate the mass, volume, and/or concentration required for a solution, as detailed below:

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An example of molarity calculation using the molarity calculator is shown below:
What is the mass of compound required to make a 10 mM stock solution in 5 ml of DMSO given that the molecular weight of the compound is 350.26 g/mol?
  • Enter 350.26 in the Molecular Weight (MW) box
  • Enter 10 in the Concentration box and choose the correct unit (mM)
  • Enter 5 in the Volume box and choose the correct unit (mL)
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  • The answer of 17.513 mg appears in the Mass box. In a similar way, you may calculate the volume and concentration.

Dilution Calculator allows you to calculate how to dilute a stock solution of known concentrations. For example, you may Enter C1, C2 & V2 to calculate V1, as detailed below:

What volume of a given 10 mM stock solution is required to make 25 ml of a 25 μM solution?
Using the equation C1V1 = C2V2, where C1=10 mM, C2=25 μM, V2=25 ml and V1 is the unknown:
  • Enter 10 into the Concentration (Start) box and choose the correct unit (mM)
  • Enter 25 into the Concentration (End) box and select the correct unit (mM)
  • Enter 25 into the Volume (End) box and choose the correct unit (mL)
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  • The answer of 62.5 μL (0.1 ml) appears in the Volume (Start) box
g/mol

Molecular Weight Calculator allows you to calculate the molar mass and elemental composition of a compound, as detailed below:

Note: Chemical formula is case sensitive: C12H18N3O4  c12h18n3o4
Instructions to calculate molar mass (molecular weight) of a chemical compound:
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Definitions of molecular mass, molecular weight, molar mass and molar weight:
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Reconstitution Calculator allows you to calculate the volume of solvent required to reconstitute your vial.

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In vivo Formulation Calculator (Clear solution)
Step 1: Enter information below (Recommended: An additional animal to make allowance for loss during the experiment)
Step 2: Enter in vivo formulation (This is only a calculator, not the exact formulation for a specific product. Please contact us first if there is no in vivo formulation in the solubility section.)
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Calculation results

Working concentration mg/mL;

Method for preparing DMSO stock solution mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.

Method for preparing in vivo formulation:Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O,mix and clarify.

(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
             (2) Be sure to add the solvent(s) in order.

Biological Data
  • NE 52-QQ57 is a novel GPR4 antagonist working in a physiological range of pH. Neuropharmacology . 2018 Aug:138:381-392.
  • Peripheral or central administration of NE 52-QQ57 has no effect on CO2-induced respiratory responses. Neuropharmacology . 2018 Aug:138:381-392.
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