Physicochemical Properties
| Molecular Formula | C17H13NO2S2 |
| Molecular Weight | 327.41 |
| Exact Mass | 327.038 |
| CAS # | 851305-26-5 |
| PubChem CID | 2272467 |
| Appearance | Yellow to orange solid powder |
| Density | 1.4±0.1 g/cm3 |
| Boiling Point | 477.3±55.0 °C at 760 mmHg |
| Flash Point | 242.5±31.5 °C |
| Vapour Pressure | 0.0±1.2 mmHg at 25°C |
| Index of Refraction | 1.705 |
| LogP | 4.14 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Heavy Atom Count | 22 |
| Complexity | 497 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | C=CCN1C(=O)/C(=C/C2=CC=C(O2)C3=CC=CC=C3)/SC1=S |
| InChi Key | YAIFLEPRFXXIFQ-PTNGSMBKSA-N |
| InChi Code | InChI=1S/C17H13NO2S2/c1-2-10-18-16(19)15(22-17(18)21)11-13-8-9-14(20-13)12-6-4-3-5-7-12/h2-9,11H,1,10H2/b15-11- |
| Chemical Name | (5Z)-5-[(5-phenylfuran-2-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one |
| Synonyms | LJ001; LJ 001; LJ-001 |
| 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 Vitro | For ST cells, LJ001 (0.782–200 μM; 24 h) exhibits a CC50 value of 146.4 μM and no discernible cytotoxicity[1]. Porcine delta coronavirus (PDCoV) and transmissible gastroenteritis virus (TGEV) infection are inhibited by LJ001 (12.5 µM; 12, 24 h) [1]. LJ001 (12.5 µM; 1, 6, 12, and 24 hours) decreases the expression of the TGEV and PDCoV genes in ST cells [1]. Certain enveloped viruses, such as the hepatitis C virus (HCV), poxviruses, arenaviruses, influenza, Ebola, and human immunodeficiency virus (HIV), are inhibited by LJ001 in their ability to enter and propagate [1]. |
| ln Vivo | Mice treated with LJ001 (20, 50 mg/kg; intraperitoneal injection or oral gavage; daily for 7 days) did not exhibit any toxicity [2]. |
| Cell Assay |
Cell Viability Assay[1] Cell Types: ST cells Tested Concentrations: 0.782, 1.563, 3.125, 6.25, 12.5, 25, 50, 100, 200 μM Incubation Duration: 24 h Experimental Results: demonstrated slight cytotoxicity with a CC50 value of 146.4 μM. Western Blot Analysis [1] Cell Types: ST Cell Tested Concentrations: 12.5 µM Incubation Duration: 12, 24 hrs (hours) Experimental Results: The expression of TGEV N protein and PDCoV N protein was diminished at 24 hrs (hours), and the TCID50 titer was Dramatically diminished at 12 hrs (hours) and 24 hrs (hours). RT-PCR[1] Cell Types: ST Cell Tested Concentrations: 12.5 µM Incubation Duration: 1, 6, 12, 24 hrs (hours) Experimental Results: Inhibition of TGEV and PDCoV gene mRNA expression in a time-dependent manner. |
| Animal Protocol |
Animal/Disease Models: Female balb/c (Bagg ALBino) mouse[2] Doses: 20, 50 mg/kg Route of Administration: po (oral gavage) or intraperitoneal (ip) injection; one time/day for 7 days Experimental Results: Compared with the vehicle control group, except for serum cholesterol levels, which were slightly Except for the increase, no abnormalities were found. |
| References |
[1]. Rhodanine derivative LJ001 inhibits TGEV and PDCoV replication in vitro. Virus Res. 2020 Nov;289:198167. [2]. A broad-spectrum antiviral targeting entry of enveloped viruses. Proc Natl Acad Sci U S A. 2010 Feb 16;107(7):3157-62. |
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 | 3.0543 mL | 15.2714 mL | 30.5427 mL | |
| 5 mM | 0.6109 mL | 3.0543 mL | 6.1085 mL | |
| 10 mM | 0.3054 mL | 1.5271 mL | 3.0543 mL |