0990CL

Alias: 0990-CL 0990 CL 0990CL

Cat No.:V9144 Purity: ≥98%

COA Product Data Instructions for use SDS

0990CL is a specific inhibitor of the heterotrimeric Gαi subunit that can directly interact with Gαi.

0990CL Chemical Structure CAS No.: 511514-03-7
Product category: New1

This product is for research use only, not for human use. We do not sell to patients.

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Product Description
Bioactivity & Protocols
Physicochemical Properties
Solubility Data
Calculators
Biological Data

Product Description

0990CL is a specific inhibitor of the heterotrimeric Gαi subunit that can directly interact with Gαi. 0990CL blocks α2AR-mediated cAMP regulation.

Biological Activity I Assay Protocols (From Reference)

ln Vitro	In HEK293 GloSensor cells, 0990CL (100 nM-1 μM; 24 hours) increases α2AR/Gαi-mediated cAMP levels that are induced by Fsk and UK14304. A restoration of 31% of the cAMP decrease is possible at a dose of 100 nM[1]. 0990CL (30 μM; 30 minutes pretreatment) demonstrated higher Gαi1 selectivity than Gαq. It has a maximal endpoint fluorescence decrease of 38±8% and 10%, respectively, and shows selectivity for Gαi and Gαq [1].
References	[1]. Development of inhibitors of heterotrimeric Gαi subunits.Bioorg Med Chem. 2014 Jul 1;22(13):3423-34.

ln Vitro

In HEK293 GloSensor cells, 0990CL (100 nM-1 μM; 24 hours) increases α2AR/Gαi-mediated cAMP levels that are induced by Fsk and UK14304. A restoration of 31% of the cAMP decrease is possible at a dose of 100 nM[1]. 0990CL (30 μM; 30 minutes pretreatment) demonstrated higher Gαi1 selectivity than Gαq. It has a maximal endpoint fluorescence decrease of 38±8% and 10%, respectively, and shows selectivity for Gαi and Gαq [1].

References

[1]. Development of inhibitors of heterotrimeric Gαi subunits.Bioorg Med Chem. 2014 Jul 1;22(13):3423-34.

These protocols are for reference only. InvivoChem does not independently validate these methods.

Physicochemical Properties

Molecular Formula	C21H21N5
Molecular Weight	343.424943685532
Exact Mass	343.179
CAS #	511514-03-7
PubChem CID	950615
Appearance	Typically exists as solid at room temperature
LogP	3.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	26
Complexity	561
Defined Atom Stereocenter Count	0
SMILES	N1=C(NC2N=C3C=CC=CC3=C(C3C=CC=CC=3)N=2)NC(C)=CC1(C)C
InChi Key	DXICUHJLOMNKOU-UHFFFAOYSA-N
InChi Code	InChI=1S/C21H21N5/c1-14-13-21(2,3)26-20(22-14)25-19-23-17-12-8-7-11-16(17)18(24-19)15-9-5-4-6-10-15/h4-13H,1-3H3,(H2,22,23,24,25,26)
Chemical Name	(4-Phenyl-quinazolin-2-yl)-(4,6,6-trimethyl-1,6-dihydro-pyrimidin-2-yl)-amine
Synonyms	0990-CL 0990 CL 0990CL
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 : ~250 mg/mL (~727.97 mM)
Solubility (In Vivo)	Solubility in Formulation 1: ≥ 2.5 mg/mL (7.28 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 25.0 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: ≥ 2.5 mg/mL (7.28 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 25.0 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. View More Solubility in Formulation 3: ≥ 2.5 mg/mL (7.28 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 25.0 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.)

Solubility (In Vitro)

DMSO : ~250 mg/mL (~727.97 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (7.28 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 25.0 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: ≥ 2.5 mg/mL (7.28 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 25.0 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.

View More

Solubility in Formulation 3: ≥ 2.5 mg/mL (7.28 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 25.0 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	2.9118 mL	14.5590 mL	29.1180 mL
	5 mM	0.5824 mL	2.9118 mL	5.8236 mL
	10 mM	0.2912 mL	1.4559 mL	2.9118 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

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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?

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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.

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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:

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The answer of 62.5 μL (0.1 ml) appears in the Volume (Start) box

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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
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Molecular mass (or molecular weight) is the mass of one molecule of a substance and is expressed in the unified atomic mass units (u). (1 u is equal to 1/12 the mass of one atom of carbon-12)
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Reconstitution Calculator allows you to calculate the volume of solvent required to reconstitute your vial.

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The answer appears in the Volume (to add to vial) box

In vivo Formulation Calculator (Clear solution)

Step 1: Enter information below (Recommended: An additional animal to make allowance for loss during the experiment)

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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.

Note： (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

Primary validation of inhibitors by Gαi versus Gαq real-time fluorescence nucleotide exchange assay. (A and B) For each experiment 600 nM Gαi or Gαq was preincubated with vehicle (grey and red) or 300 μM (green), 100 μM (purple), or 30 μM (olive) test compound 0990CL for 30 min prior to the addition of BODIPY FL GTPγS, and nucleotide exchange was monitored via fluorescence for 60 min. Background signals were determined using BODIPY FL GTPγS alone and is represented in black. Unlabeled GTPγS introduced to control reactions after 20 min (red) resulted in a decrease in fluorescence through time and demonstrates the nucleotide exchange viability of G-protein. (C and D) Endpoint results (60 min) of the kinetic assays depicted in A and B for Gαi and Gαq for compounds 4630, 8005, and 0990CL on Gαi and Gαq. Data in C–F was derived from triplicate determinations from three independent experiments.[1].Appleton KM,et al. Development of inhibitors of heterotrimeric Gαi subunits.Bioorg Med Chem. 2014 Jul 1;22(13):3423-34.

Saturation transfer difference (STD) NMR of Gαi1 and 0990CL. (A) Chemical graph depicting inhibitor compound 0990CL, proton numbering scheme for STD NMR and T1-relaxation times (italic). (B) Enlargement of the aliphatic region of the reference and STD NMR spectrum of 0990CL with Gαi. Increases in STD signals are observed with saturation times (τsat) of 1 s (blue) and 3 s (red) and 0990CL proton assignments are indicated. (C) Tautomer Gαi inhibitor 0990 docked with Gαi GDP. T1-compensated STD effects observed using τsat = 3 s were normalized to H3′ which was set to 100%. (D) Enlargement of the aromatic region of the reference and STD NMR spectrum of 0990CL with Gαi. Increases in STD signals are observed with saturation times (τsat) of 1 s (blue) and 3 s (red) and 0990CL and H8(GDP)-proton assignments are indicated.[1].Appleton KM,et al. Development of inhibitors of heterotrimeric Gαi subunits.Bioorg Med Chem. 2014 Jul 1;22(13):3423-34.

Effect of small molecule Gα inhibitors on α2AR/Gαi mediated cAMP suppression. cAMP levels were measured in HEK293 GloSensor cell line was transfected with 0.2 lg/mL α2AR receptor. Cells were pre-treated prior to the experiment with 100 ng/mL PTX (24 h), 0.1, and 1 μM 0990CL (20 min) or 0.1, 1, and 10 μM 8770, 2967, and 2355 (20 min). Cells were subsequently treated with 250 nM Fsk or Fsk and 10 μM of the α2AR agonist UK14304. Data was derived from triplicate determinates from three independent experiments.[1].Appleton KM,et al. Development of inhibitors of heterotrimeric Gαi subunits.Bioorg Med Chem. 2014 Jul 1;22(13):3423-34.