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| 5mg |
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| Targets |
Apalutamide-COOH is a metabolite of apalutamide, which is a potent and competitive antagonist of the androgen receptor (AR). Apalutamide binds directly to the androgen receptor (AR) with high affinity (IC50 = 16 nM). This binding prevents the translocation of the receptor to the nucleus and inhibits the transcription of androgen-responsive genes, thereby blocking the signaling pathway that drives the growth of prostate cancer cells. The metabolite is used as a standard to track this pathway.
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| ln Vitro |
As a reference standard, Apalutamide-COOH is not used for standalone activity testing. The parent drug, apalutamide, is a potent antiandrogen. In vitro, apalutamide inhibits the proliferation of AR-expressing prostate cancer cell lines (e.g., LNCaP, VCaP). Researchers would use this metabolite standard to quantify its levels in cell lysates or culture media to understand how much of the parent drug is being metabolized in a cellular model.
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| ln Vivo |
In vivo, apalutamide is an FDA-approved drug for the treatment of non-metastatic castration-resistant prostate cancer (nmCRPC) and metastatic castration-sensitive prostate cancer (mCSPC). The metabolism of apalutamide leads to several metabolites, including Apalutamide-COOH. By using this analytical standard, researchers can quantify the amount of this metabolite in patient plasma or in animal models, which is critical for understanding the drug's clearance, half-life, and potential for drug-drug interactions.
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| Enzyme Assay |
Apalutamide-COOH is used as a reference standard for non-cellular analytical method development. For LC-MS or HPLC method development, a stock solution is prepared by dissolving the compound in an organic solvent like DMSO or methanol. This standard is diluted to working concentrations to generate a calibration curve. It is used as a quality control standard to ensure the analytical method can accurately and precisely identify and quantify this specific metabolite.
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| Cell Assay |
Apalutamide-COOH is not used as a treatment in cell-based studies but as an analytical standard. For a metabolism study, prostate cancer cells (e.g., LNCaP) are cultured and treated with apalutamide. At various time points (e.g., 0, 6, 12, 24 hours), the culture media and cell lysates are collected. A fixed amount of Apalutamide-COOH is added to these samples as an internal standard. After sample preparation (protein precipitation), the samples are analyzed by LC-MS to accurately quantify the amount of metabolite present, which reflects the rate of drug metabolism in the cells.
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| Animal Protocol |
For in vivo animal experiments, Apalutamide-COOH is not administered to animals but is used as an analytical standard. For example, in a pharmacokinetic study, rats or mice are dosed with apalutamide (e.g., via oral gavage). Blood samples are collected at multiple time points. The internal standard (Apalutamide-COOH) is added to the plasma samples. LC-MS analysis, calibrated with this standard, determines the concentration of the metabolite over time. This data is used to calculate the rate of formation and elimination of this metabolite from the body.
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| ADME/Pharmacokinetics |
Apalutamide-COOH is a metabolite and has no independent pharmacokinetic parameters of its own. Its formation and elimination are directly tied to the absorption, distribution, metabolism, and excretion (ADME) of apalutamide. Apalutamide has a long half-life (approximately 7-10 days in humans), and the levels of its metabolites would follow a similar elimination profile. The standard is used to precisely characterize this profile.
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| Toxicity/Toxicokinetics |
Apalutamide-COOH is a research chemical and is not intended for therapeutic use. The parent drug, apalutamide, is well-tolerated but has side effects including fatigue, hypertension, rash, and hypothyroidism. As an analytical standard, this compound is handled in very small, non-toxic quantities. Standard laboratory safety precautions for handling potent pharmaceuticals should be observed.
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| References |
[1]. Nicholas D. Smith, et al. Androgen receptor modulators and uses thereof. WO2011103202A2.
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| Additional Infomation |
Apalutamide-COOH is not a drug but an analytical reference standard and a metabolite. It is used for the accurate quantification of apalutamide metabolism in research and pharmaceutical development. It is a critical tool for bioanalytical method validation (AMV) and quality control (QC) during the production of apalutamide. This standard supports the development of effective treatments for prostate cancer by enabling precise pharmacokinetic and drug metabolism studies.
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| Molecular Formula |
C20H12F4N4O3S
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|---|---|
| Molecular Weight |
464.392896652222
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| Exact Mass |
464.056
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| CAS # |
1332391-04-4
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| PubChem CID |
86683488
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| Appearance |
White to off-white solid powder
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| LogP |
3.2
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
10
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| Rotatable Bond Count |
3
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| Heavy Atom Count |
32
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| Complexity |
871
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C1CC2(C1)C(=O)N(C(=S)N2C3=CC(=C(C=C3)C(=O)O)F)C4=CC(=C(N=C4)C#N)C(F)(F)F
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| InChi Key |
ICXCBGDFYFFSGX-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C20H12F4N4O3S/c21-14-7-10(2-3-12(14)16(29)30)28-18(32)27(17(31)19(28)4-1-5-19)11-6-13(20(22,23)24)15(8-25)26-9-11/h2-3,6-7,9H,1,4-5H2,(H,29,30)
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| Chemical Name |
4-[7-[6-cyano-5-(trifluoromethyl)pyridin-3-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzoic acid
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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) |
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
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| 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 | 2.1534 mL | 10.7668 mL | 21.5336 mL | |
| 5 mM | 0.4307 mL | 2.1534 mL | 4.3067 mL | |
| 10 mM | 0.2153 mL | 1.0767 mL | 2.1534 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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