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| Other Sizes |
| Targets |
ALDH1A3-IN-3 targets aldehyde dehydrogenase 1A3 (ALDH1A3), an enzyme that catalyzes the oxidation of aldehydes to carboxylic acids. ALDH1A3 is overexpressed in various cancers and is associated with cancer stem cell maintenance, tumor progression, and resistance to chemotherapy. By inhibiting ALDH1A3, the compound may reduce cancer stem cell viability and overcome chemoresistance.
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| ln Vitro |
ALDH1A3-IN-3 is a selective inhibitor of ALDH1A3. It inhibits the enzymatic activity of ALDH1A3, which is involved in aldehyde metabolism. The compound's specific IC50 values and detailed activity data are not extensively documented. By inhibiting ALDH1A3, the compound may reduce cancer stem cell viability and sensitize cancer cells to chemotherapy. It is used in cancer research.
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| ln Vivo |
In vivo activity data for ALDH1A3-IN-3 are not extensively documented. As an ALDH1A3 inhibitor, it is expected to reduce cancer stem cell viability and overcome chemoresistance in animal models. The compound has potential for cancer therapy. Specific in vivo efficacy studies and animal model data are not specified in the public domain. The compound is intended for research use only.
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| Enzyme Assay |
The in vitro enzyme assay for ALDH1A3-IN-3 typically involves measuring the inhibition of ALDH1A3 enzymatic activity. Recombinant ALDH1A3 enzyme is incubated with varying concentrations of the compound (typically 0.001-100 µM) in the presence of a substrate such as retinaldehyde or acetaldehyde and NAD+. The enzymatic activity is measured by monitoring the production of NADH spectrophotometrically at 340 nm. The IC50 value is determined from the inhibition data.
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| Cell Assay |
In vitro cellular assays for ALDH1A3-IN-3 typically involve treating cancer cell lines with the compound at concentrations ranging from 0.001 to 10 µM for 24-72 hours. ALDH1A3 activity in cell lysates is measured using fluorogenic substrates. Cancer stem cell populations are assessed by flow cytometry using ALDEFLUOR assays or stem cell markers. Cell viability and chemosensitivity are assessed using MTT or CellTiter-Glo assays. The compound is dissolved in DMSO and diluted in cell culture medium.
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| Animal Protocol |
In vivo animal studies for ALDH1A3-IN-3 typically involve administration to mice via oral gavage or intraperitoneal injection at doses determined from preliminary studies. Tumor xenograft models using cancer cell lines with high ALDH1A3 expression are used to evaluate antitumor efficacy. Tumor growth is monitored by caliper measurements. Cancer stem cell populations in tumors are assessed by flow cytometry. The compound's pharmacokinetics and pharmacodynamics are evaluated in these models.
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| ADME/Pharmacokinetics |
ALDH1A3-IN-3 has a molecular weight of 259.30 g/mol and formula C14H13NO4. It is soluble in DMSO and other organic solvents. Recommended storage is powder at -20°C for up to 3 years and in solvent at -80°C for up to 6 months. Detailed PK parameters such as half-life, Cmax, AUC, and bioavailability would require experimental determination.
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| Toxicity/Toxicokinetics |
ALDH1A3-IN-3 is intended for research use only and is not approved for human therapeutic applications. As an ALDH1A3 inhibitor, it may affect normal aldehyde metabolism, which could contribute to potential toxicity. Standard preclinical toxicity assessments would include acute toxicity studies in rodents, repeated-dose toxicity studies, and assessment of off-target effects.
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| References | |
| Additional Infomation |
ALDH1A3-IN-3 (CAS 18962-05-5) is a selective inhibitor of aldehyde dehydrogenase 1A3 (ALDH1A3). It has a molecular weight of 259.30 g/mol and formula C14H13NO4. The compound is used in cancer research to study the role of ALDH1A3 in tumor progression and drug resistance. ALDH1A3-IN-3 is not approved for clinical use.
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| Molecular Formula |
C10H12O2
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|---|---|
| Molecular Weight |
164.2011
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| Exact Mass |
164.084
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| CAS # |
18962-05-5
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| PubChem CID |
250077
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| Appearance |
Liquid
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| Density |
1.036
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| Boiling Point |
108-110 °C (5 mmHg)
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| Flash Point |
108-110°C/5mm
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| Vapour Pressure |
0.00982mmHg at 25°C
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| Index of Refraction |
1.545-1.547
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| LogP |
2.286
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
2
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| Rotatable Bond Count |
3
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| Heavy Atom Count |
12
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| Complexity |
135
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| Defined Atom Stereocenter Count |
0
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| SMILES |
O(C1C([H])=C([H])C(C([H])=O)=C([H])C=1[H])C([H])(C([H])([H])[H])C([H])([H])[H]
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| InChi Key |
WDANSDASCKBVKH-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C10H12O2/c1-8(2)12-10-5-3-9(7-11)4-6-10/h3-8H,1-2H3
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| Chemical Name |
4-propan-2-yloxybenzaldehyde
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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 Note: Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture. |
| 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 (~609.01 mM)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (15.23 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 (15.23 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 25.0 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 | 6.0901 mL | 30.4507 mL | 60.9013 mL | |
| 5 mM | 1.2180 mL | 6.0901 mL | 12.1803 mL | |
| 10 mM | 0.6090 mL | 3.0451 mL | 6.0901 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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