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Purity: ≥98%
JNJ-63533054, a glycine benzamide analog, is a potent, selective and brain penetrant agonist of hGPR139 (human G-protein-coupled receptors) with an EC50 of 16 nM. It was found during a targeted high throughput screening for GPR139 that was carried out for a chosen 100K compounds. Following further examination and research on the structure-activity relationship, (S)-3-chloro-N-(2-oxo-2-((1-phenylethyl)amino)ethyl)benzamide, also known as JNJ-63533054, was found to be a strong and specific agonist of hGPR139, with an EC50 of 16 nM. JNJ-63533054 was found to cross the blood-brain barrier and have good drug-like properties amenable for oral dosing in rat.
| Targets |
human GPR139 ( Ki = 0.024 μM ); mouse GPR139 ( Ki = 0.054 μM ); rat GPR13 ( Ki = 0.075 μM )
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| ln Vitro |
JNJ-63533054 specially induces human GPR139 in the calcium mobilization (EC50 = 16 ± 6 nM) and GTPγS binding (EC50 = 17 ± 4 nM) assays. JNJ-63533054 exhibits comparable potency in activating the GPR139 receptors in rats and mice (rat EC50 = 63 ± 24 nM, mouse EC50 = 28 ± 7 nM)[1].
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| ln Vivo |
According to the results of an external selectivity panel comprising 50 known GPCRs, ion channels, and transporters, the small-molecule JNJ-63533054 exhibits no cross-reactivity and has appropriate pharmacokinetic characteristics for in vivo investigations. JNJ-63533054, when administered orally to rats, crosses the blood-brain barrier and reaches exposure in the micromolar range. JNJ-63533054 administration reduces rats' spontaneous locomotor activity[1].
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| Animal Protocol |
Male Sprague-Dawley rats (350-450 g)[1]
3 mg/kg, 10 mg/kg, and 30 mg/kg
Oral administration; once
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| References |
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| Molecular Formula |
C17H17CLN2O2
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| Molecular Weight |
316.79
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| Exact Mass |
316.1
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| Elemental Analysis |
C, 64.46; H, 5.41; Cl, 11.19; N, 8.84; O, 10.10
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| CAS # |
1802326-66-4
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| Related CAS # |
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| Appearance |
Solid powder
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| SMILES |
C[C@@H](C1=CC=CC=C1)NC(=O)CNC(=O)C2=CC(=CC=C2)Cl
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| InChi Key |
MWDVCHRYCKXEBY-LBPRGKRZSA-N
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| InChi Code |
InChI=1S/C17H17ClN2O2/c1-12(13-6-3-2-4-7-13)20-16(21)11-19-17(22)14-8-5-9-15(18)10-14/h2-10,12H,11H2,1H3,(H,19,22)(H,20,21)/t12-/m0/s1
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| Chemical Name |
3-chloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]benzamide
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| Synonyms |
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| HS Tariff Code |
2934.99.9001
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| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month |
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| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
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| Solubility (In Vitro) |
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (7.89 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 (7.89 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 | 3.1567 mL | 15.7833 mL | 31.5667 mL | |
| 5 mM | 0.6313 mL | 3.1567 mL | 6.3133 mL | |
| 10 mM | 0.3157 mL | 1.5783 mL | 3.1567 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.
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.
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High Throughput Screening Lead and Initial Optimization.ACS Med Chem Lett.2015 Jul 20;6(9):1015-8. |
Structure of GPR139 agonists.ACS Med Chem Lett.2015 Jul 20;6(9):1015-8. |
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