| Size | Price | |
|---|---|---|
| 500mg | ||
| 1g | ||
| Other Sizes |
| Targets |
CB 3731 targets thymidylate synthase (TS) as a folate analog. It binds to the folate-binding site of TS and is used to study binary and ternary complexes. The fluorine-19 label enables NMR-based structural studies of TS-ligand interactions, providing insights into enzyme mechanism and inhibitor binding.
|
|---|---|
| ln Vitro |
CB 3731 binds to thymidylate synthase with high affinity as a folate analog. It forms binary and ternary complexes with TS and nucleotide substrates. The ¹⁹F NMR signal provides a sensitive probe for monitoring conformational changes and ligand binding in TS complexes.
|
| ln Vivo |
In vivo, CB 3731 is used as a ¹⁹F NMR probe for studying TS in biological systems. Its fluorine-19 label enables non-invasive detection by NMR spectroscopy. The compound is used in mechanistic studies of TS inhibitors and enzyme structure-function relationships.
|
| Enzyme Assay |
¹⁹F NMR binding assay: incubate thymidylate synthase (10-50 μM) with CB 3731 (0.1-10 mM) in NMR buffer (50 mM Tris, 1 mM EDTA, 10 mM DTT, pH 7.4). Acquire ¹⁹F NMR spectra at 470 MHz. Monitor chemical shift changes upon binding of nucleotide substrates (dUMP) or inhibitors.
|
| Cell Assay |
Thymidylate synthase activity assay: incubate TS with dUMP and [³H]methylenetetrahydrofolate in assay buffer. Add CB 3731 (0.1-100 μM). Measure tritium release from [³H]dUMP. Calculate inhibition of TS activity by CB 3731.
|
| Animal Protocol |
In vivo ¹⁹F NMR study: administer CB 3731 to tumor-bearing mice by intraperitoneal or intravenous injection. Acquire ¹⁹F NMR spectra using surface coil or imaging. Monitor TS-bound CB 3731 signal in tumor tissue. Assess correlation with TS expression levels by immunohistochemistry.
|
| References |
| Molecular Formula |
C23H24FN5O6
|
|---|---|
| Molecular Weight |
485.47
|
| Exact Mass |
337.237
|
| CAS # |
80015-07-2
|
| PubChem CID |
135618601
|
| Appearance |
Typically exists as solid at room temperature
|
| Density |
1.49g/cm3
|
| Index of Refraction |
1.666
|
| LogP |
2.66
|
| Hydrogen Bond Donor Count |
5
|
| Hydrogen Bond Acceptor Count |
9
|
| Rotatable Bond Count |
11
|
| Heavy Atom Count |
35
|
| Complexity |
831
|
| Defined Atom Stereocenter Count |
1
|
| SMILES |
NC1=NC(=O)C2C(=CC=C(CN(CCF)C3C=CC(C(NC(C(O)=O)CCC(O)=O)=O)=CC=3)C=2)N1
|
| InChi Key |
QUHSPLVBAACUQP-SFHVURJKSA-N
|
| InChi Code |
InChI=1S/C23H24FN5O6/c24-9-10-29(12-13-1-6-17-16(11-13)21(33)28-23(25)27-17)15-4-2-14(3-5-15)20(32)26-18(22(34)35)7-8-19(30)31/h1-6,11,18H,7-10,12H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/t18-/m0/s1
|
| Chemical Name |
(2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-(2-fluoroethyl)amino]benzoyl]amino]pentanedioic acid
|
| Synonyms |
CB3731; CB-3731; CB 3731
|
| 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) |
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
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 | 2.0599 mL | 10.2993 mL | 20.5986 mL | |
| 5 mM | 0.4120 mL | 2.0599 mL | 4.1197 mL | |
| 10 mM | 0.2060 mL | 1.0299 mL | 2.0599 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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