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| Other Sizes |
| Targets |
This compound does not have a specific biological target; it functions as a chemical building block and fragment molecule for drug discovery. As a beta-alanine derivative, it provides a structural basis and research tool for the design and screening of novel drug candidates. It can be used for molecular splicing, expansion, and modification, serving as a versatile scaffold in medicinal chemistry. The compound is functionally related to beta-amino acids and can be used to study the structure-activity relationships of beta-amino acid-containing bioactive molecules.
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| ln Vitro |
Commercial ergot supplements have been made from amino acids and their derivatives. They affect the release of anabolic hormones, the availability of fuel for activity, the ability to think clearly under pressure, and the prevention of muscular damage brought on by exertion. They are regarded as advantageous synergistic food ingredients [1].
This compound is not a therapeutic agent and does not have established in vitro biological activity in a pharmacological sense. Its value lies in its chemical utility as a fragment molecule and building block for drug discovery. As a metabolite of BX661A, it may have relevance to the therapeutic effects of that compound in ulcerative colitis, particularly in chemotaxis and reactive oxygen species production in polymorphonuclear leukocytes. However, the compound itself is primarily used as a research tool rather than as a directly active pharmacological agent. |
| ln Vivo |
This compound is not administered in vivo as a therapeutic agent. It is a research chemical utilized as a building block and fragment molecule in drug discovery. The final synthetic products derived from this scaffold, not the fragment itself, would be the subject of in vivo pharmacological testing for therapeutic efficacy and safety. As a metabolite of BX661A, it may be formed in vivo following administration of the parent drug, but it is not administered as a therapeutic agent itself.
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| Enzyme Assay |
Non-cellular enzyme/receptor binding assays are not typically performed with this compound as it is a fragment molecule rather than a biologically active drug. Its use is in organic synthesis and drug discovery as a scaffold for molecular linking, expansion, and modification. It provides a structural basis for the design and screening of novel drug candidates. The compound can be used in fragment-based drug discovery approaches to build libraries of compounds for screening against biological targets.
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| Cell Assay |
This compound is not used in cell-based assays as a therapeutic agent. Its role is as a research chemical, fragment molecule, and synthetic building block for drug discovery. It should be stored as a solid at room temperature in a cool and dry place. Purity is typically ≥95%. It is soluble in common organic solvents and can be used as a starting material for the synthesis of more complex molecules for biological testing. The product is for research purposes only and is not intended for human or veterinary use.
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| Animal Protocol |
In vivo animal experiments do not involve N-(4-Aminobenzoyl)-beta-alanine as a test article. It is a chemical intermediate and fragment molecule used in the synthesis of drug candidates. If used to synthesize a therapeutic compound, that final product would be subjected to animal testing. The compound is a metabolite of BX661A, a therapeutic agent for ulcerative colitis, and may be studied in animal models as part of the metabolic profile of that drug. However, the fragment itself is not administered as a therapeutic agent.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties are not applicable to this compound as it is not a drug. It is a small molecule (MW 208.22 g/mol) with the formula C10H12N2O3. Its properties are relevant for chemical handling and storage rather than for systemic exposure studies. As a metabolite of BX661A, its formation and elimination would be part of the pharmacokinetic profile of the parent drug, but the fragment itself is not studied as a drug candidate.
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| Toxicity/Toxicokinetics |
The toxicity of N-(4-Aminobenzoyl)-beta-alanine is not extensively documented, as it is a research chemical and fragment molecule not intended for human or veterinary use. It should be handled with standard laboratory precautions, including the use of appropriate personal protective equipment and working in a well-ventilated area. The compound is a solid at room temperature and should be stored in a cool, dry place. It is not intended for diagnostic, therapeutic, or other medical applications.
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| References |
[1]. Luckose F, et al. Effects of amino acid derivatives on physical, mental, and physiological activities. Crit Rev Food Sci Nutr. 2015;55(13):1793-1060.
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| Additional Infomation |
4-Aminobenzoyl-(β)-alanine is an oxygen-containing organic compound and a nitrogen-containing organic compound whose function is related to β-amino acids.
This compound is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification in drug discovery. It provides a structural basis and research tool for the design and screening of novel drug candidates. It is a metabolite of BX661A, a therapeutic agent used in the treatment of ulcerative colitis, and is involved in chemotaxis and reactive oxygen species production in polymorphonuclear leukocytes. The compound is functionally related to beta-amino acids. It is not a pharmaceutical and has no clinical trials or approved therapeutic status. |
| Molecular Formula |
C10H12N2O3
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|---|---|
| Molecular Weight |
208.22
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| Exact Mass |
208.084
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| CAS # |
7377-08-4
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| PubChem CID |
719629
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| Appearance |
White to off-white solid powder
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| Density |
1.3±0.1 g/cm3
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| Boiling Point |
519.4±35.0 °C at 760 mmHg
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| Melting Point |
152-154 °C(lit.)
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| Flash Point |
267.9±25.9 °C
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| Vapour Pressure |
0.0±1.4 mmHg at 25°C
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| Index of Refraction |
1.604
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| LogP |
-0.22
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| Hydrogen Bond Donor Count |
3
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| Hydrogen Bond Acceptor Count |
4
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| Rotatable Bond Count |
4
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| Heavy Atom Count |
15
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| Complexity |
235
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C1=CC(=CC=C1C(=O)NCCC(=O)O)N
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| InChi Key |
VHAXWROFYVPXMZ-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C10H12N2O3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6,11H2,(H,12,15)(H,13,14)
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| Chemical Name |
3-[(4-aminobenzoyl)amino]propanoic 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 | 4.8026 mL | 24.0131 mL | 48.0261 mL | |
| 5 mM | 0.9605 mL | 4.8026 mL | 9.6052 mL | |
| 10 mM | 0.4803 mL | 2.4013 mL | 4.8026 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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