Physicochemical Properties
| Molecular Weight | 479.54 |
| Exact Mass | 479.21 |
| CAS # | 421571-66-6 |
| PubChem CID | 3132463 |
| Appearance | Typically exists as solid at room temperature |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 593.5±50.0 °C at 760 mmHg |
| Flash Point | 312.7±30.1 °C |
| Vapour Pressure | 0.0±1.7 mmHg at 25°C |
| Index of Refraction | 1.591 |
| LogP | 4.16 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 8 |
| Heavy Atom Count | 35 |
| Complexity | 867 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | CCCOC(C1=C(C)NC2CC(C3=CC=C(OC)C(OC)=C3)CC(=O)C=2C1C1=CC=CC=C1F)=O |
| InChi Key | JYAOIVVCGRSAFZ-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C28H30FNO5/c1-5-12-35-28(32)25-16(2)30-21-13-18(17-10-11-23(33-3)24(15-17)34-4)14-22(31)27(21)26(25)19-8-6-7-9-20(19)29/h6-11,15,18,26,30H,5,12-14H2,1-4H3 |
| Chemical Name | propyl 7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate |
| 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 | SJ000025081 (intraperitoneal injection; 25 mg/kg; single dose; suspension in 1% methylcellulose) demonstrates an excellent PK profile; the Cmax, Cmax/Dose, Tmax, and AUC values are, respectively, 0.224 µg/ml, 0.0113 µg/ml per mg/ml, 1.0 h, and 0.224 µg.h/ml[1]. P. yoelii-infected mice used as a model for malaria show that SJ000025081 (intraperitoneal injection; 5-100 mg/kg; twice daily; 3 days) is effective against malaria in a dose-dependent manner. A 90% reduction in parasitemia is possible with SJ000025081[1]. |
| Animal Protocol |
Animal/Disease Models: 6 weeks old CD-1 mice[1] Doses: 5 mg/kg; 10 mg/kg; 25 mg/kg; 50 mg/kg; 100 mg/kg Route of Administration: intraperitoneal (ip)injection; 5-100 mg/kg; twice-daily; 3 days Experimental Results: Was active in a malaria murine model infected with P. yoelii. |
| References | [1]. W Armand Guiguemde, et al. Chemical genetics of Plasmodium falciparum. Nature.. 2010 May 20;465(7296):311-5 |
Solubility Data
| Solubility (In Vitro) | May dissolve in DMSO (in most cases), if not, try other solvents such as H2O, Ethanol, or DMF with a minute amount of products to avoid loss of samples |
| Solubility (In Vivo) |
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples. Injection Formulations (e.g. IP/IV/IM/SC) Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] *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. Injection Formulation 5: 2-Hydroxypropyl-β-cyclodextrin : Saline = 50 : 50 (i.e. 500 μL 2-Hydroxypropyl-β-cyclodextrin → 500 μL Saline) Injection Formulation 6: DMSO : PEG300 : castor oil : Saline = 5 : 10 : 20 : 65 (i.e. 50 μL DMSO → 100 μLPEG300 → 200 μL castor oil → 650 μL Saline) Injection Formulation 7: Ethanol : Cremophor : Saline = 10： 10 : 80 (i.e. 100 μL Ethanol → 100 μL Cremophor → 800 μL Saline) Injection Formulation 8: Dissolve in Cremophor/Ethanol (50 : 50), then diluted by Saline Injection Formulation 9: EtOH : Corn oil = 10 : 90 (i.e. 100 μL EtOH → 900 μL Corn oil) Injection Formulation 10: EtOH : PEG300：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL EtOH → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Oral Formulations Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). Oral Formulation 3: Dissolved in PEG400 Oral Formulation 4: Suspend in 0.2% Carboxymethyl cellulose Oral Formulation 5: Dissolve in 0.25% Tween 80 and 0.5% Carboxymethyl cellulose Oral Formulation 6: Mixing with food powders Note: Please be aware that the above formulations are for reference only. InvivoChem strongly recommends customers to read literature methods/protocols carefully before determining which formulation you should use for in vivo studies, as different compounds have different solubility properties and have to be formulated differently. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.0853 mL | 10.4267 mL | 20.8533 mL | |
| 5 mM | 0.4171 mL | 2.0853 mL | 4.1707 mL | |
| 10 mM | 0.2085 mL | 1.0427 mL | 2.0853 mL |