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| 5mg |
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| Targets |
(S)-ML753286 targets the breast cancer resistance protein (BCRP, also known as ABCG2), an ATP-binding cassette efflux transporter. BCRP is responsible for the efflux of various chemotherapeutic drugs from cancer cells, contributing to multidrug resistance. By inhibiting BCRP with an IC₅0 of 0.6 microM, the compound suppresses BCRP-mediated drug efflux.
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| ln Vitro |
(S)-ML753286 demonstrates potent in vitro inhibition of BCRP efflux transporter activity with an IC₅0 of 0.6 microM. The compound effectively suppresses BCRP-mediated drug efflux, restoring drug sensitivity in BCRP-overexpressing cancer cells. Purity is typically >99%.
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| ln Vivo |
In rats, (S)-ML753286 (Compound A) demonstrated potency and an effective pharmacokinetic (PK) profile (higher bioavailability [123 %] and lower clearance [1.54 L/h/kg). In rats, XL388 has an intermediate terminal elimination half-life (t1/2 of 0.9 hours and 2.0 hours for oral doses of 20 mg/kg and IV doses of 2 mg/kg, respectively) [1].
In vivo, (S)-ML753286 is used as a research tool to study BCRP function and its role in multidrug resistance. By inhibiting BCRP, the compound may enhance the efficacy of co-administered chemotherapeutic drugs that are substrates of BCRP. Further in vivo studies are needed to fully characterize its therapeutic potential. |
| Enzyme Assay |
In vitro transporter inhibition assays for (S)-ML753286 typically employ BCRP-overexpressing cell lines and measure the efflux of fluorescent substrates (e.g., mitoxantrone, pheophorbide A) in the presence of varying concentrations of the compound. Inhibition of BCRP-mediated efflux is assessed by increased intracellular accumulation of the fluorescent substrate. IC₅0 values are determined from dose-response curves.
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| Cell Assay |
In vitro cellular assays for (S)-ML753286 involve treating BCRP-overexpressing multidrug-resistant cancer cell lines with varying concentrations of the compound (typically 0.01-100 microM range) in combination with chemotherapeutic drugs that are BCRP substrates. Cell viability is assessed using MTT or similar assays. Reversal of MDR is measured by the restoration of drug sensitivity.
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| Animal Protocol |
In vivo animal studies for (S)-ML753286 would typically employ xenograft mouse models using BCRP-overexpressing multidrug-resistant tumor cell lines. Tumor-bearing mice would be administered (S)-ML753286 in combination with chemotherapeutic drugs. Tumor growth inhibition would be monitored over 2-4 weeks. Reversal of MDR would be assessed by enhanced tumor response to chemotherapy.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of (S)-ML753286 are characteristic of small molecule BCRP inhibitors. With a molecular weight of 355.43, the compound is likely to have favorable oral bioavailability. PK parameters including half-life, Cmax, Tmax, and AUC would be determined via LC-MS/MS analysis following administration in appropriate animal models.
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| Toxicity/Toxicokinetics |
(S)-ML753286 is a research-grade compound for laboratory use only. As with all research chemicals, standard safety precautions should be observed during handling including appropriate PPE and work in a fume hood. The compound is not intended for human therapeutic use. Comprehensive toxicology data is not publicly available.
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| References | |
| Additional Infomation |
(S)-ML753286 (CAS# 1699720-85-8) is a potent and selective BCRP/ABCG2 inhibitor with an IC₅0 of 0.6 microM. It is used as a research tool to study BCRP-mediated multidrug resistance in cancer. The compound is not approved for clinical use and is for research purposes only. It is typically stored at -20degC.
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| Molecular Formula |
C20H25N3O3
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|---|---|
| Molecular Weight |
355.43080496788
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| Exact Mass |
355.189
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| CAS # |
1699720-85-8
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| Related CAS # |
ML753286;1699720-89-2
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| PubChem CID |
91669184
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| Appearance |
White to light yellow solid powder
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| LogP |
2.7
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
3
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| Rotatable Bond Count |
3
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| Heavy Atom Count |
26
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| Complexity |
581
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| Defined Atom Stereocenter Count |
3
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| SMILES |
O=C1[C@H](C)NC([C@@H]2CC3C4C=CC(=CC=4NC=3[C@H](CC(C)C)N21)OC)=O
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| InChi Key |
XDVXQQDQFWVCAU-GOPGUHFVSA-N
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| InChi Code |
InChI=1S/C20H25N3O3/c1-10(2)7-16-18-14(13-6-5-12(26-4)8-15(13)22-18)9-17-19(24)21-11(3)20(25)23(16)17/h5-6,8,10-11,16-17,22H,7,9H2,1-4H3,(H,21,24)/t11-,16-,17-/m0/s1
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| Chemical Name |
(2S,5S,8S)-14-methoxy-5-methyl-2-(2-methylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-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 : ≥ 50 mg/mL (~140.67 mM)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (7.03 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 25.0 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: ≥ 2.5 mg/mL (7.03 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in 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 25.0 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. 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. View More
Solubility in Formulation 3: ≥ 2.5 mg/mL (7.03 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.8135 mL | 14.0675 mL | 28.1349 mL | |
| 5 mM | 0.5627 mL | 2.8135 mL | 5.6270 mL | |
| 10 mM | 0.2813 mL | 1.4067 mL | 2.8135 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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