Physicochemical Properties
| Molecular Formula | C21H21N3O4 |
| Molecular Weight | 379.409145116806 |
| Exact Mass | 379.153 |
| CAS # | 1623481-80-0 |
| PubChem CID | 42519285 |
| Appearance | Colorless to light yellow ointment |
| LogP | 2.2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 7 |
| Heavy Atom Count | 28 |
| Complexity | 544 |
| Defined Atom Stereocenter Count | 1 |
| SMILES | C[C@@H](C1=CC=CC=N1)N(C)C(=O)C2=NOC(=C2)COC3=CC=CC(=C3)C(=O)C |
| InChi Key | JMYDHMCYZKRDPD-AWEZNQCLSA-N |
| InChi Code | InChI=1S/C21H21N3O4/c1-14(19-9-4-5-10-22-19)24(3)21(26)20-12-18(28-23-20)13-27-17-8-6-7-16(11-17)15(2)25/h4-12,14H,13H2,1-3H3/t14-/m0/s1 |
| Chemical Name | 5-[(3-acetylphenoxy)methyl]-N-methyl-N-[(1S)-1-pyridin-2-ylethyl]-1,2-oxazole-3-carboxamide |
| Synonyms | ML 381ML-381 VU0488130 VU-0488130 ML381 |
| 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) |
Biological Activity
| ln Vivo | The ideal use for ML381 (0.2 mg/kg; iv; single) is as an external/electrophysiological probe is because it contributes to poor stability and potential wastewater disposal in the tray, while having an overall DMPK profile in pesticide pharmacodynamic research. |
| Animal Protocol |
Animal/Disease Models: SD (SD (Sprague-Dawley)) rat[1]. Acupuncture[1]. Doses: 0.2 mg/kg Route of Administration: intravenous; single. Experimental Results: 1.19 pharmacokinetic/PK/PK parameters of ML381 in SD (SD (Sprague-Dawley)) rats [1]. IV (0.2 mg/kg) Liver microsomes CLint (mL min-1 kg-1) 770 Predicted CLhep (mL min-1 kg-1) 64 fbrain 0.14 Cbrain/Cplasma (Kp*) 0.58 *Kp value determined at 0.25 hrs (hrs (hours)) After 0.2 mg/kg IV dose (n=2). |
| References |
[1]. Discovery, synthesis and characterization of a highly muscarinic acetylcholine receptor (mAChR)-selective M5-orthosteric antagonist, VU0488130 (ML381): a novel molecular probe. ChemMedChem. 2014 Aug;9(8):1677-82. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~100 mg/mL (~263.57 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (6.59 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 (6.59 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. Solubility in Formulation 3: ≥ 2.5 mg/mL (6.59 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 | 2.6357 mL | 13.1784 mL | 26.3567 mL | |
| 5 mM | 0.5271 mL | 2.6357 mL | 5.2713 mL | |
| 10 mM | 0.2636 mL | 1.3178 mL | 2.6357 mL |