| Size | Price | |
|---|---|---|
| Other Sizes |
| Targets |
Benzoyleneurea targets bacterial enzymes and protein geranylgeranyltransferase-I (PGGTase-I); the benzoyleneurea scaffold is used in the synthesis of novel PGGTase-I inhibitors, and the compound itself possesses antimicrobial activity against various bacterial strains.
|
|---|---|
| ln Vitro |
In vitro studies demonstrate that Benzoyleneurea exhibits antibacterial activity, and its scaffold has been utilized in the development of PGGTase-I inhibitors, though specific potency data (MIC values) are not extensively reported in the literature.
|
| ln Vivo |
In vivo activity data for Benzoyleneurea are limited; as a chemical building block and fragment-based drug design scaffold, its primary application is in medicinal chemistry rather than as a therapeutic agent itself, with in vivo studies focused on derivatives synthesized from this scaffold.
|
| Enzyme Assay |
The in vitro enzyme assay for PGGTase-I inhibition involves incubating Benzoyleneurea derivatives with recombinant PGGTase-I enzyme and a peptide substrate (e.g., dansyl-labeled H-Ras peptide), measuring the transfer of geranylgeranyl groups via fluorescence polarization or HPLC, with IC50 values calculated from inhibition curves.
|
| Cell Assay |
In vitro cell culture studies utilize bacterial cultures to assess the antimicrobial activity of Benzoyleneurea and its derivatives, with minimum inhibitory concentration (MIC) determined by broth microdilution methods; mammalian cell lines may be used to evaluate cytotoxicity and PGGTase-I inhibition effects on cell proliferation.
|
| Animal Protocol |
In vivo animal models for evaluating Benzoyleneurea derivatives include xenograft tumor models for PGGTase-I inhibitors, where compounds are administered via oral or intraperitoneal routes, with tumor growth inhibition assessed and target engagement confirmed by biochemical assays.
|
| ADME/Pharmacokinetics |
Benzoyleneurea is a solid compound with >98% purity (HPLC) and is stored at room temperature (<15°C in a cool, dark place); it is soluble in organic solvents such as DMSO and has limited aqueous solubility, typical of heterocyclic compounds.
|
| Toxicity/Toxicokinetics |
Toxicological data for Benzoyleneurea are limited; as a chemical building block, it is not intended for human or veterinary use, and standard laboratory safety precautions should be followed during handling, including use of personal protective equipment.
|
| Additional Infomation |
1H-Quinazoline-2,4-dione is a member of the quinazoline family of compounds. Benzoylneuraminic acid has been reported in Streptomyces, and relevant data are available for reference.
Benzoyleneurea is a synthetic compound used primarily as a building block in medicinal chemistry and fragment-based drug discovery; it is also known as benzouracil, an alkaloid from marine bryozoans, and serves as a versatile scaffold for synthesizing biologically active molecules including PGGTase-I inhibitors and antimicrobial agents. |
| Molecular Formula |
C8H6N2O2
|
|---|---|
| Molecular Weight |
162.14544
|
| Exact Mass |
162.042
|
| CAS # |
86-96-4
|
| PubChem CID |
64048
|
| Appearance |
Typically exists as solid at room temperature
|
| Density |
1.3±0.1 g/cm3
|
| Boiling Point |
491.9ºC at 760 mmHg
|
| Melting Point |
300 °C(lit.)
|
| Index of Refraction |
1.587
|
| LogP |
0.55
|
| Hydrogen Bond Donor Count |
2
|
| Hydrogen Bond Acceptor Count |
2
|
| Rotatable Bond Count |
0
|
| Heavy Atom Count |
12
|
| Complexity |
227
|
| Defined Atom Stereocenter Count |
0
|
| SMILES |
O=C1NC2C(=CC=CC=2)C(=O)N1
|
| InChi Key |
SDQJTWBNWQABLE-UHFFFAOYSA-N
|
| InChi Code |
InChI=1S/C8H6N2O2/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12)
|
| Chemical Name |
1H-quinazoline-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 : ~43.33 mg/mL (~267.22 mM)
H2O : < 0.1 mg/mL |
|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 3.25 mg/mL (20.04 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 32.5 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 | 6.1671 mL | 30.8356 mL | 61.6713 mL | |
| 5 mM | 1.2334 mL | 6.1671 mL | 12.3343 mL | |
| 10 mM | 0.6167 mL | 3.0836 mL | 6.1671 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.
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