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| Targets |
NMDA-IN-1 targets the NMDA receptor, specifically the NR2B subunit. It acts as a potent and selective antagonist, binding to the receptor and blocking the influx of calcium ions (Ca²⁺). The NMDA receptor is a key glutamate receptor involved in synaptic plasticity, learning, memory, and excitotoxicity. Overactivation of NMDA receptors, particularly those containing the NR2B subunit, is implicated in various neurological disorders, including stroke, traumatic brain injury, Alzheimer's disease, and chronic pain.
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| ln Vitro |
In vitro, NMDA-IN-1 is a potent and selective antagonist of NR2B-containing NMDA receptors. It has a Ki of 0.85 nM for the NMDA receptor and an IC₅₀ of 9.7 nM for inhibiting NR2B-mediated Ca²⁺ influx. It shows no activity against other NMDA receptor subunits (NR2A, NR2C, NR2D), the hERG channel, or the α1-adrenergic receptor. This high selectivity makes it an ideal tool for studying the specific functions of NR2B-containing NMDA receptors in various cell-based assays.
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| ln Vivo |
In vivo, NMDA-IN-1 could be used to study the role of NR2B-containing NMDA receptors in animal models of neurological and psychiatric disorders. Its high potency and selectivity suggest it could be a useful tool for investigating the therapeutic potential of NR2B antagonists. However, specific in vivo data are not detailed in the provided search results.
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| Enzyme Assay |
In vitro non-cell enzyme/receptor binding assays for NMDA-IN-1 involve measuring its binding affinity to the NMDA receptor. Radioligand binding studies using membrane preparations and labeled ligands are used to determine its Ki value of 0.85 nM. Functional assays, such as measuring calcium influx in response to glutamate, are used to determine its IC₅₀ of 9.7 nM.
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| Cell Assay |
In vitro cell-based assays for NMDA-IN-1 use cell lines expressing recombinant NMDA receptors with different subunit compositions. Cells are loaded with a calcium-sensitive dye, and the influx of calcium in response to an NMDA receptor agonist (e.g., glutamate or NMDA) is measured in the presence and absence of the compound. The compound's potency and selectivity for NR2B-containing receptors are determined from these assays.
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| Animal Protocol |
In vivo animal studies for NMDA-IN-1 would likely employ models of pain, stroke, or neurodegenerative diseases. The compound would be administered, and its effects on pain behavior, infarct size, or cognitive function would be assessed. These studies would help to validate the role of NR2B-containing NMDA receptors in these conditions.
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| ADME/Pharmacokinetics |
NMDA-IN-1 has a molecular weight of 375.87 g/mol and a molecular formula of C₂₀H₂₃ClFN₃O. It has a purity of ≥98% (HPLC). It is soluble in DMSO. The compound should be stored under appropriate conditions, typically at -20°C, protected from light and moisture.
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| Toxicity/Toxicokinetics |
The toxicity profile of NMDA-IN-1 is not extensively detailed. As a potent NMDA receptor antagonist, it has the potential to cause significant neurological effects, such as sedation, ataxia, and memory impairment. It is classified as a research compound and is not intended for human therapeutic use. Standard laboratory safety precautions should be followed when handling the compound.
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| References | |
| Additional Infomation |
NMDA-IN-1 is a potent and NR2B-selective antagonist of the NMDA receptor. It has a Ki of 0.85 nM and an IC₅₀ of 9.7 nM for NR2B-mediated Ca²⁺ influx. It shows no activity against other NMDA receptor subunits. It is used in research to study the role of NR2B-containing NMDA receptors. It is not approved for clinical use and is intended for research purposes only.
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| Molecular Formula |
C20H24CL2FN3O
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| Molecular Weight |
412.3285
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| Exact Mass |
375.151
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| CAS # |
700878-19-9
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| PubChem CID |
90488908
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| Appearance |
White to gray solid powder
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| LogP |
4.602
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| Hydrogen Bond Donor Count |
4
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| Hydrogen Bond Acceptor Count |
4
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| Rotatable Bond Count |
4
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| Heavy Atom Count |
27
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| Complexity |
429
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C1CN(CCC1CC2=CC=CC=C2F)CC3=NC4=C(N3)C=C(C=C4)O.Cl.Cl
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| InChi Key |
JYUWGWCFJMDMND-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C20H22FN3O.2ClH/c21-17-4-2-1-3-15(17)11-14-7-9-24(10-8-14)13-20-22-18-6-5-16(25)12-19(18)23-20;;/h1-6,12,14,25H,7-11,13H2,(H,22,23);2*1H
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| Chemical Name |
2-[[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]-3H-benzimidazol-5-ol;dihydrochloride
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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 Note: Please store this product in a sealed and protected environment, avoid exposure to moisture. |
| 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) |
DMSO : ~12.5 mg/mL (~33.26 mM)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 1.25 mg/mL (3.33 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 12.5 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: ≥ 1.25 mg/mL (3.33 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 12.5 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: ≥ 1.25 mg/mL (3.33 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.4252 mL | 12.1262 mL | 24.2524 mL | |
| 5 mM | 0.4850 mL | 2.4252 mL | 4.8505 mL | |
| 10 mM | 0.2425 mL | 1.2126 mL | 2.4252 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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