Physicochemical Properties
| Molecular Formula | C21H20N2O3 |
| Molecular Weight | 348.395105361938 |
| Exact Mass | 348.147 |
| CAS # | 2414374-41-5 |
| PubChem CID | 145864056 |
| Appearance | Yellow to orange solid powder |
| LogP | 4.6 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 4 |
| Heavy Atom Count | 26 |
| Complexity | 560 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | O1C(C(C2=NC3C=CC=CC=3O2)=CC2C=C(C)C(=CC1=2)N(CC)CC)=O |
| InChi Key | OYQNORRYAWXDHW-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C21H20N2O3/c1-4-23(5-2)17-12-19-14(10-13(17)3)11-15(21(24)26-19)20-22-16-8-6-7-9-18(16)25-20/h6-12H,4-5H2,1-3H3 |
| Chemical Name | 3-(1,3-benzoxazol-2-yl)-7-(diethylamino)-6-methylchromen-2-one |
| 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
| Targets | EGFRL858R/T790M/C797S EGFRdel19 T790M C797S |
| ln Vitro | EMI56 can be employed in the study of drug-resistant non-small-cell lung cancer (NSCLC) linked with mutant EGFR since it inhibits both EGFR ex19del/T790M/C797S and EGFR L858R/T790M/C797S[1]. PC9 EGFR ex19del/T790M/C797S cells exhibit substantial inhibition of total EGFR levels, activation, and downstream signaling under treatment with EMI56 (10, 15, 20 μM) for two hours[1]. |
| Cell Assay |
Cell Viability Assay[1] Cell Types: PC9 EGFR ex19del/T790M/C797S cells Tested Concentrations: 1, 5, 10, 15, 20 μM Incubation Duration: 2 hrs (hours) Experimental Results: Inhibited total EGFR levels from 10 μM concentration. |
| References |
[1]. A Drug Discovery Platform to Identify Compounds That Inhibit EGFR Triple Mutants.Nat Chem Biol. 2020 May;16(5):577-586. |
Solubility Data
| Solubility (In Vitro) | DMSO: 50 mg/mL (143.51 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: 2.08 mg/mL (5.97 mM) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), suspension solution; with sonication. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 20.8 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. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.8703 mL | 14.3513 mL | 28.7026 mL | |
| 5 mM | 0.5741 mL | 2.8703 mL | 5.7405 mL | |
| 10 mM | 0.2870 mL | 1.4351 mL | 2.8703 mL |