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| Other Sizes |
| Targets |
The primary molecular target of DAO-IN-2 is D-amino acid oxidase (DAO/DAAO), a flavoprotein that catalyzes the oxidative deamination of D-amino acids. It inhibits human DAAO with an IC₅₀ of 245 nM. DAO-IN-2 has undergone extensive selectivity profiling against over 150 enzymes, receptors, and ion channels, demonstrating no significant activity at 30 µM. This high selectivity makes it a valuable tool for studying the specific role of DAAO in various biological processes.
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| ln Vitro |
In vitro, DAO-IN-2 inhibits D-amino acid oxidase (DAAO) activity against CHO cells expressing either the human or rat DAAO gene, with IC₅₀s of 144.6 nM and 113.9 nM, respectively. It shows moderate DAO potency. It has undergone extensive selectivity profiling against over 150 enzymes, receptors, and ion channels, demonstrating no significant activity at 30 µM. This indicates that it is a selective DAAO inhibitor with minimal off-target effects.
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| ln Vivo |
In vivo, DAO-IN-2 demonstrates significant in vivo DAAO inhibition in rats, reducing kidney DAAO activity. It is a moderate inhibitor of DAAO in vivo. This suggests that it can effectively inhibit the target enzyme in living organisms and may have potential for studying DAAO-related psychiatric disorders. Further studies are needed to fully characterize its in vivo efficacy and pharmacokinetic profile.
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| Enzyme Assay |
Typical in vitro assays for DAO-IN-2 involve measuring DAAO activity in cell lysates or using purified enzyme. CHO cells expressing human or rat DAAO are treated with the compound at various concentrations, and enzyme activity is measured by monitoring the production of hydrogen peroxide or the consumption of D-amino acids. IC₅₀ values are calculated from dose-response curves. Selectivity profiling is performed using panels of enzymes, receptors, and ion channels.
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| Cell Assay |
Cellular assays for DAO-IN-2 typically involve CHO cells expressing human or rat DAAO. Cells are treated with the compound at concentrations ranging from 1 nM to 100 µM for 24-48 hours. DAAO activity is measured in cell lysates using a fluorometric or colorimetric assay. Cell viability is assessed by MTT assay to ensure that the observed effects are not due to cytotoxicity. These cell-based systems allow for detailed analysis of the compound's DAAO inhibitory activity.
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| Animal Protocol |
In vivo animal experiments for DAO-IN-2 typically involve rats, where the compound is administered orally or intraperitoneally at doses ranging from 1-30 mg/kg. Kidney DAAO activity is measured after treatment to assess the extent of inhibition. The compound's effects on D-amino acid levels in plasma and tissues can also be measured. These studies have demonstrated significant in vivo DAAO inhibition.
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| ADME/Pharmacokinetics |
Pharmacokinetic data for DAO-IN-2 are limited. As a small molecule with a molecular weight of 236.29 g/mol, it would be expected to have reasonable oral bioavailability. However, detailed ADME parameters including Cmax, Tmax, half-life, and bioavailability are not available in the consulted sources. The compound is intended for research use only.
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| Toxicity/Toxicokinetics |
Toxicological data for DAO-IN-2 are limited. It has undergone extensive selectivity profiling against over 150 enzymes, receptors, and ion channels, demonstrating no significant activity at 30 µM. This suggests it has low off-target toxicity. However, comprehensive toxicological studies have not been reported. Standard laboratory safety precautions should be followed when handling the compound.
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| References |
[1]. Tim Sparey, et, al. The discovery of fused pyrrole carboxylic acids as novel, potent D-amino acid oxidase (DAO) inhibitors. Bioorg Med Chem Lett. 2008,18, 11.
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| Additional Infomation |
DAO-IN-2 is a novel, selective D-amino acid oxidase (DAO) inhibitor with IC₅₀s of 144.6 nM and 113.9 nM for human and rat DAAO, respectively. It demonstrates significant in vivo DAAO inhibition in rats and has undergone extensive selectivity profiling against over 150 targets. It is a research tool for studying DAAO-related psychiatric disorders. It is not approved for any clinical indication.
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| Molecular Formula |
C7H5NO2S
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|---|---|
| Molecular Weight |
167.19
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| Exact Mass |
167.004
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| CAS # |
39793-31-2
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| PubChem CID |
4961254
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| Appearance |
Light brown to gray solid powder
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| Density |
1.6±0.1 g/cm3
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| Boiling Point |
437.4±25.0 °C at 760 mmHg
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| Melting Point |
180ºC
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| Flash Point |
218.3±23.2 °C
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| Vapour Pressure |
0.0±1.1 mmHg at 25°C
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| Index of Refraction |
1.786
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| LogP |
3.24
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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 |
1
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| Heavy Atom Count |
11
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| Complexity |
185
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C1=CSC2=C1NC(=C2)C(=O)O
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| InChi Key |
PMHDSACGRKBACK-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C7H5NO2S/c9-7(10)5-3-6-4(8-5)1-2-11-6/h1-3,8H,(H,9,10)
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| Chemical Name |
4H-thieno[3,2-b]pyrrole-5-carboxylic 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 | 5.9812 mL | 29.9061 mL | 59.8122 mL | |
| 5 mM | 1.1962 mL | 5.9812 mL | 11.9624 mL | |
| 10 mM | 0.5981 mL | 2.9906 mL | 5.9812 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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