| Size | Price | Stock | Qty |
|---|---|---|---|
| 1mg |
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| 5mg |
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| 10mg |
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| Other Sizes |
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| Targets |
IC50: 31 nM (BCAT1), 153 nM (BCAT2)[1]
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|---|---|
| ln Vitro |
Compound 36a, BAY-069 (70 nM–50 μM; 72 h), inhibits MDA-MB-231 and U-87 cell proliferation[1].
|
| ln Vivo |
Following incubation with human liver microsomes (CLblood = 0.11 L/h/kg), BAY-069 demonstrates high metabolic stability; following incubation with rat hepatocytes (CLblood = 1.8 L/h/kg), it displays moderate metabolic stability. Additionally, BAY-069 demonstrates high permeability through Caco-2 cell monolayers without any evidence of efflux[1]. With low blood clearance (CLblood), a moderate volume of distribution at steady state (Vss), and an intermediate terminal half-life (t1/2), BAY-069 (0.3 mg/kg for iv; 0.6 mg/kg for po; single dosage) displays a favorable pharmacokinetic profile following iv dosing.
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| Cell Assay |
Cell Proliferation Assay[1]
Cell Types: U-87 and MDA-MB -231 Tested Concentrations: 70 nM-50 μM Incubation Duration: 72 h Experimental Results: Inhibited cell proliferation of U-87 and MDA-MB-231 with IC50s of 358 nM and 874 nM, respectively. |
| Animal Protocol |
Animal/Disease Models: Male Wistar rats[1]
Doses: 0.3 mg/kg for iv; 0.6 mg/kg for po Route of Administration: iv or po ; single dosage Experimental Results: pharmacokinetic/PK Parameters of BAY-069 in male Wistar rats[1]. CLblood (L/h/kg) Vss (L/kg) t1/2 (h), iv AUCnorm (kg·h/L), iv AUCnorm (kg·h/L), po F (%), po 0.64 0.25 1.6 2.9 2.5 89 |
| References |
| Molecular Formula |
C22H14CLF3N2O3
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|---|---|
| Molecular Weight |
446.81
|
| Exact Mass |
446.064
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| CAS # |
2639638-66-5
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| Related CAS # |
BAY-252;2639638-67-6;BAY-5000;2639435-48-4
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| PubChem CID |
155555842
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| Appearance |
White to off-white solid powder
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| LogP |
5.4
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
6
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| Rotatable Bond Count |
3
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| Heavy Atom Count |
31
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| Complexity |
744
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C1=CC=CC(OC2C=C(C3C(=CC=CC=3)C=2Cl)N2C(=O)C=C(NC2=O)C(F)(F)F)=C1C
|
| InChi Key |
UNSHMXUHOHBLIQ-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C22H14ClF3N2O3/c1-12-6-2-5-9-16(12)31-17-10-15(13-7-3-4-8-14(13)20(17)23)28-19(29)11-18(22(24,25)26)27-21(28)30/h2-11H,1H3,(H,27,30)
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| Chemical Name |
3-[4-chloro-3-(2-methylphenoxy)naphthalen-1-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
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| HS Tariff Code |
2934.99.9001
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| 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)
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| Solubility (In Vitro) |
DMSO: 200 mg/mL (447.62 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 5 mg/mL (11.19 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (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 50.0 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 5 mg/mL (11.19 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 50.0 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 | 2.2381 mL | 11.1904 mL | 22.3809 mL | |
| 5 mM | 0.4476 mL | 2.2381 mL | 4.4762 mL | |
| 10 mM | 0.2238 mL | 1.1190 mL | 2.2381 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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