| Size | Price | Stock | Qty |
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| 1mg |
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| 5mg |
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| 10mg |
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| 50mg |
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| Other Sizes |
| Targets |
IC50: 0.91 μM (ALDH1A2), Kd: 0.26 μM (ALDH1A2)[1]
The primary target of ALDH1A2-IN-1 is aldehyde dehydrogenase 1 family member A2 (ALDH1A2), also known as retinaldehyde dehydrogenase 2 (RALDH2). ALDH1A2 is a key enzyme in the retinoic acid biosynthesis pathway, catalyzing the oxidation of retinaldehyde to retinoic acid. ALDH1A2-IN-1 is a reversible inhibitor that binds to the active site of the enzyme with multiple hydrophobic interactions. The compound has an IC50 of 0.91 μM and a Kd of 0.26 μM. Inhibition of ALDH1A2 prevents spermatogenesis, making the compound a potential male contraceptive agent. |
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| ln Vitro |
In vitro, ALDH1A2-IN-1 inhibits ALDH1A2 enzymatic activity with an IC50 of 0.91 μM and a Kd of 0.26 μM. The compound binds to the active site of the enzyme through several hydrophobic interactions. As a reversible inhibitor, ALDH1A2-IN-1 can be used to study the role of ALDH1A2 in retinoic acid biosynthesis and its physiological functions, including its role in spermatogenesis and embryonic development.
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| ln Vivo |
In vivo, ALDH1A2-IN-1 is expected to inhibit ALDH1A2 activity in the testes, leading to a reduction in retinoic acid biosynthesis and subsequent prevention of spermatogenesis. The compound has potential applications in male contraceptive research. Further in vivo studies are needed to fully characterize the compound's efficacy, safety, and pharmacokinetic profile in animal models.
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| Enzyme Assay |
The in vitro enzyme assay for ALDH1A2-IN-1 involves measuring the inhibition of ALDH1A2 enzymatic activity using recombinant ALDH1A2 enzyme. The assay is performed in a suitable buffer system containing the substrate retinaldehyde and the cofactor NAD+. Test compounds are incubated with the enzyme at various concentrations, and the formation of retinoic acid is measured using HPLC or spectrophotometric methods. IC50 and Kd values are calculated by fitting dose-response curves to the inhibition data.
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| Cell Assay |
Cellular assays for ALDH1A2-IN-1 typically use cell lines that express ALDH1A2, such as testicular cell lines or cells treated with retinoic acid signaling reporters. Cells are treated with the test compound at various concentrations, and the inhibition of ALDH1A2 activity is measured by assessing the production of retinoic acid or by using reporter gene assays that detect retinoic acid signaling. Cellular effects such as cell proliferation, differentiation, and viability may also be assessed.
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| Animal Protocol |
In vivo animal studies for ALDH1A2-IN-1 typically involve oral or intraperitoneal administration of the compound to male rodent models. Following treatment, testicular tissue and blood samples are collected to assess spermatogenesis, retinoic acid levels, and reproductive hormone levels. The compound's ability to inhibit spermatogenesis and its reversibility are evaluated to determine its potential as a male contraceptive agent.
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| ADME/Pharmacokinetics |
As a small-molecule inhibitor, the pharmacokinetic properties of ALDH1A2-IN-1 would depend on its physicochemical characteristics. The compound has a molecular weight of 430.52 and a molecular formula of C21H26N4O4S. Detailed PK parameters such as half-life, bioavailability, and tissue distribution are not available in the public domain. For research purposes, the compound is typically formulated in DMSO for in vitro studies.
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| Toxicity/Toxicokinetics |
There is no specific toxicity data reported for ALDH1A2-IN-1 in the available literature. As a research chemical, the compound is intended for laboratory use only and should be handled with standard safety precautions. Toxicity studies would be required if the compound were to be developed further for therapeutic applications.
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| References | |
| Additional Infomation |
ALDH1A2-IN-1 is an active site-directed reversible ALDH1A2 inhibitor with an IC50 of 0.91 μM and a Kd of 0.26 μM. The compound has a molecular formula of C21H26N4O4S and a molecular weight of 430.52. ALDH1A2-IN-1 prevents spermatogenesis and can be used in male contraceptive research. The compound is also known as compound 6-118.
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| Molecular Formula |
C21H26N4O4S
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|---|---|
| Molecular Weight |
430.52
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| Exact Mass |
430.167
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| CAS # |
2204229-64-9
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| PubChem CID |
131955136
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| Appearance |
Light yellow to yellow solid powder
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| LogP |
3.8
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
7
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| Rotatable Bond Count |
5
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| Heavy Atom Count |
30
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| Complexity |
604
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C(C1SC=CC=1OCC)(N1CCN(C2=CC=C([N+]([O-])=O)C(N3CCCC3)=C2)CC1)=O
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| InChi Key |
LAYJOGOQGVGOCO-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C21H26N4O4S/c1-2-29-19-7-14-30-20(19)21(26)24-12-10-22(11-13-24)16-5-6-17(25(27)28)18(15-16)23-8-3-4-9-23/h5-7,14-15H,2-4,8-13H2,1H3
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| Chemical Name |
(3-ethoxythiophen-2-yl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
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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: 25 mg/mL (58.07 mM)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 1 mg/mL (2.32 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 10.0 mg/mL clear DMSO stock solution to 400 μL of PEG300 and mix evenly; then add 50 μL of Tween-80 + to the above solution and mix evenly; then add 450 μL of 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. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.3228 mL | 11.6139 mL | 23.2277 mL | |
| 5 mM | 0.4646 mL | 2.3228 mL | 4.6455 mL | |
| 10 mM | 0.2323 mL | 1.1614 mL | 2.3228 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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