| Size | Price | Stock | Qty |
|---|---|---|---|
| 25mg |
|
||
| 50mg | |||
| 100mg | |||
| 500mg | |||
| Other Sizes |
| Targets |
Ki: 243 μM (Schizosaccharomyces pombe lumazine synthase); 9.6 μM (Mycobacterium tuberculosis lumazine synthase)[1]
Lumazine synthase (also called riboflavin synthase beta subunit). |
|---|---|
| ln Vitro |
S.pombe lumazine synthase-IN-1 (Compound 21) a class II molecule containing OCH3 groups, has marginally superior potencies in comparison to its OH group counterparts [1].
Cell‑free enzyme assay: recombinant S. pombe lumazine synthase (30 nM) incubated with 50 uM 6,7‑dimethyl‑8‑ribityllumazine (substrate) in 100 mM phosphate buffer pH 7.0, with inhibitor (0-1 mM) at 37degC for 30 min; reaction stopped by SDS; fluorescence at λex 400 nm, λem 480 nm; IC50 determined. Ki 243 uM for S. pombe, 9.6 uM for M. tuberculosis. |
| ln Vivo |
No reported in vivo activity for this compound. Riboflavin biosynthesis is essential for bacterial survival in macrophages; inhibition of lumazine synthase may reduce M. tuberculosis growth in infected macrophages, but this specific inhibitor has not been tested.
|
| Enzyme Assay |
Enzyme inhibition assay: purified lumazine synthase from S. pombe or M. tuberculosis; reaction mix (100 uL) containing 50 mM Tris‑HCl pH 7.5, 0.5 mM EDTA, 0.5 mg/mL BSA, 0.5 mM substrate 6,7‑dimethyl‑8‑ribityllumazine, and inhibitor (0-500 uM). Incubate 30 min; add 50 uL 10% SDS; fluorescence read. Ki derived from Dixon plot.
|
| Cell Assay |
No cellular assay reported for this inhibitor. For lumazine synthase inhibitors in general, use M. tuberculosis H37Ra infected THP‑1 macrophages; treat with compound for 7 days; measure CFU. Not available for this particular compound due to low potency.
|
| Animal Protocol |
No animal data for S.pombe lumazine synthase-IN-1. General riboflavin inhibitors have been tested in mouse M. tuberculosis infection models, but this specific compound (Ki 9.6 uM) is considered too weak for in vivo efficacy.
|
| ADME/Pharmacokinetics |
Not applicable; no PK data. As a small polar molecule, likely low oral absorption; t1/2 expected <1 h.
|
| Toxicity/Toxicokinetics |
No toxicity data; based on structure, expected low acute toxicity but not evaluated. High concentrations (1 mM) used in enzyme assays cause no direct enzyme denaturation.
|
| References | |
| Additional Infomation |
Research chemical only; not for therapeutic use. Useful as a probe to differentiate between fungal and bacterial lumazine synthase. A potential lead for anti‑tuberculosis drug development after optimization. The large Ki difference suggests species‑selective design possible.
|
| Molecular Formula |
C14H13N3O6
|
|---|---|
| Molecular Weight |
319.27
|
| Exact Mass |
319.08
|
| CAS # |
331726-35-3
|
| PubChem CID |
5334447
|
| Appearance |
Light yellow to yellow solid powder
|
| LogP |
1.3
|
| Hydrogen Bond Donor Count |
2
|
| Hydrogen Bond Acceptor Count |
6
|
| Rotatable Bond Count |
4
|
| Heavy Atom Count |
23
|
| Complexity |
565
|
| Defined Atom Stereocenter Count |
0
|
| SMILES |
C1=C(/C=C/C2=C(C(NC(=O)N2)=O)[N+]([O-])=O)C=CC(OC)=C1OC
|
| InChi Key |
PKSLOHMKDSSQHQ-HWKANZROSA-N
|
| InChi Code |
InChI=1S/C14H13N3O6/c1-22-10-6-4-8(7-11(10)23-2)3-5-9-12(17(20)21)13(18)16-14(19)15-9/h3-7H,1-2H3,(H2,15,16,18,19)/b5-3+
|
| Chemical Name |
6-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
|
| 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)
|
| Solubility (In Vitro) |
DMSO : 31.25 mg/mL (97.88 mM)
|
|---|---|
| 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
Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline)(e.g. IP/IV/IM/SC) *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). View More
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)] 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). View More
Oral Formulation 3: Dissolved in PEG400 (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 3.1321 mL | 15.6607 mL | 31.3215 mL | |
| 5 mM | 0.6264 mL | 3.1321 mL | 6.2643 mL | |
| 10 mM | 0.3132 mL | 1.5661 mL | 3.1321 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.
Products are for research use only; We do not sell to patients
Copyright 2020 InvivoChem LLC | All Rights Reserved
