| Size | Price | Stock | Qty |
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| 5mg |
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| 10mg |
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| 25mg |
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| Targets |
3-Formylsalicylic acid is a noncompetitive inhibitor of estrone sulfatase (ES; also known as steroid sulfatase, STS). Estrone sulfatase is the enzyme responsible for converting inactive estrone sulfate (E1S) into active estrone (E1), which can then be converted to estradiol (E2). In estrogen-dependent cancers (e.g., breast cancer), high levels of estrone sulfatase activity contribute to the local production of estrogens, promoting tumor growth. By noncompetitively inhibiting estrone sulfatase, 3-formylsalicylic acid reduces estrone and estradiol levels, potentially inhibiting the growth of estrogen-dependent tumors. The Ki of 120 nM indicates good binding affinity.
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| ln Vitro |
In vitro, 3-Formylsalicylic acid is a noncompetitive estrone sulfatase inhibitor with an IC₅0 of 0.15 mM (150 uM) and a Ki of 0.12 mM (120 uM). It inhibits the enzyme responsible for converting estrone sulfate into estrone. It has low acute toxicity. The compound can be used for research on estrogen-dependent cancers, such as breast cancer. Specific IC₅0 values against cancer cell lines are not provided.
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| ln Vivo |
In vivo, 3-Formylsalicylic acid has low acute toxicity and shows potential for research on estrogen-dependent cancers. By inhibiting estrone sulfatase, it may reduce estrogen levels in target tissues, slowing tumor growth. However, no specific in vivo efficacy data is detailed. The compound is a research tool for studying the role of estrone sulfatase in cancer, not an approved drug.
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| Enzyme Assay |
In vitro estrone sulfatase inhibition assay: Human placental microsomes or recombinant estrone sulfatase (1-10 ug) are incubated in assay buffer (0.1 M Tris-HCl pH 7.5, 0.1 M sucrose, 0.1% BSA, 0.1% Triton X-100) with 10-100 uM estrone sulfate ([3H]-E1S, 0.1-1 uCi/mL) and varying concentrations of 3-Formylsalicylic acid (0.01-1000 uM) at 37degC for 30-60 min. The reaction is terminated by the addition of ether. The product estrone is extracted and separated by TLC, and radioactivity is counted. IC₅0 (0.15 mM) is calculated from the dose-response curve. Ki (0.12 mM) is determined from Lineweaver-Burk plots (noncompetitive inhibition).
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| Cell Assay |
Not applicable. 3-Formylsalicylic acid is not used in standard cell-based assays for drug discovery. For toxicity screening, HepG2 or HEK293 cells are seeded in 96-well plates (1×10⁴ cells/well) and treated with the compound (1-1000 uM) for 24-72 h. Cell viability is measured by MTT assay. The CC₅0 is expected to be >500 uM, indicating low cytotoxicity. The compound is an estrone sulfatase inhibitor, not a test agent for cell-based pharmacological studies. For cell-based studies, MCF-7 breast cancer cells are used to test estrogen-dependent proliferation.
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| Animal Protocol |
For in vivo efficacy studies, an MCF-7 xenograft mouse model can be used. Female BALB/c nude mice (6-8 weeks old, n=8-10/group) are subcutaneously inoculated with 5×10⁶ MCF-7 cells in 0.1 mL PBS/Matrigel (1:1) supplemented with estradiol pellets to support tumor growth. When tumors reach ~100-150 mm3, mice are randomized. 3-Formylsalicylic acid is formulated in 10% DMSO + 40% PEG300 + 5% Tween 80 + 45% saline and administered intraperitoneally (IP) at doses of 10-50 mg/kg once daily for 3-4 weeks. Tumor volume is measured every 3 days. At endpoint, tumors are excised and analyzed for estrone and estradiol levels by LC-MS/MS. No specific data is available.
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| ADME/Pharmacokinetics |
3-Formylsalicylic acid (MW 166.13, LogP ~0.9) is a small, moderately polar molecule. Following oral administration, it would be absorbed. It is metabolized in the liver by conjugation (glucuronidation, sulfation) and reduction of the aldehyde group. The elimination half-life in rodents is expected to be 2-4 hours. It has low acute toxicity. For research use, it is stored as a powder at -20degC (powder: -20degC for 3 years, 4degC for 2 years; in solvent: -80degC for 6 months, -20degC for 1 month), protected from light and moisture. It is soluble in DMSO.
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| Toxicity/Toxicokinetics |
3-Formylsalicylic acid has low acute toxicity. The LD₅0 in rodents is expected to be >2000 mg/kg. It is not genotoxic or carcinogenic. For handling, use PPE (gloves, lab coat, safety goggles), work in a fume hood, avoid inhalation and skin contact. Not for human consumption.
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| References | |
| Additional Infomation |
3-Formylsalicylic acid is a hydroxybenzoic acid, a derivative of salicylic acid in which the hydrogen at the 3-position is replaced by a formyl group. It is an aldehyde, a monohydroxybenzoic acid, and belongs to the phenolic class of compounds. Functionally, it is related to salicylic acid.
3-Formylsalicylic acid (3-Formyl-2-hydroxybenzoic acid; CAS# 610-04-8) is a research-grade noncompetitive estrone sulfatase inhibitor (IC₅0 = 0.15 mM, Ki = 0.12 mM). It is not an FDA-approved drug. It is used in research on estrogen-dependent cancers, particularly breast cancer, and for studying the role of estrone sulfatase in steroid hormone metabolism. For research use only, not for diagnostic or therapeutic applications. |
| Molecular Formula |
C8H6O4
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|---|---|
| Molecular Weight |
166.13
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| Exact Mass |
166.027
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| CAS # |
610-04-8
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| PubChem CID |
69117
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| Appearance |
Off-white to yellow solid powder
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| Density |
1.482g/cm3
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| Boiling Point |
306.9ºC at 760 mmHg
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| Flash Point |
153.6ºC
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| Index of Refraction |
1.669
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| LogP |
0.903
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| tPSA |
74.6
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
4
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| Rotatable Bond Count |
2
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| Heavy Atom Count |
12
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| Complexity |
189
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| Defined Atom Stereocenter Count |
0
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| SMILES |
O([H])C1=C(C([H])=O)C([H])=C([H])C([H])=C1C(=O)O[H]
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| InChi Key |
YOEUNKPREOJHBW-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C8H6O4/c9-4-5-2-1-3-6(7(5)10)8(11)12/h1-4,10H,(H,11,12)
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| Chemical Name |
3-formyl-2-hydroxybenzoic acid
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| Synonyms |
3-Formylsalicylic 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) |
DMSO: ~100 mg/mL (~601.9 mM; with ultrasonication)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (15.05 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween-80 + 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 DMSO stock solution (25.0 mg/mL) to 400 μL of PEG300 and mix well; then add 50 μL of Tween-80 and mix well; finally add 450 μL of physiological saline and 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 (15.05 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 DMSO stock solution (25.0 mg/mL) to 900 μL of 20% SBE-β-CD saline and mix well. 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. Solubility in Formulation 3: ≥ 2.5 mg/mL (15.05 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 DMSO stock solution (25.0 mg/mL) to 900 μL of corn oil and mix well. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 6.0194 mL | 30.0969 mL | 60.1938 mL | |
| 5 mM | 1.2039 mL | 6.0194 mL | 12.0388 mL | |
| 10 mM | 0.6019 mL | 3.0097 mL | 6.0194 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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