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| Targets |
4-Bromo-1H-indazole is a synthetic intermediate and building block rather than a direct pharmacological agent. As a building block, it does not have specific biological receptors as its primary targets. The indazole scaffold is a privileged structure in medicinal chemistry, found in many bioactive compounds and pharmaceuticals. The bromine substituent provides a handle for cross-coupling reactions, enabling the synthesis of diverse indazole derivatives. The compound is used in the preparation of dual inhibitors of the RAS/RAF/MEK/ERK and PI3K/AKT/PTEN/MTOR pathways, targeting key signaling pathways involved in cancer cell proliferation.
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| ln Vitro |
In vitro, 4-bromo-1H-indazole is used as a biochemical reagent and organic compound for biomedical research. It serves as a building block in the synthesis of various biologically active compounds, including dual inhibitors of cancer signaling pathways. Cellular assays are typically performed on the final compounds synthesized from this building block. The compound's brominated indazole scaffold allows for various chemical transformations, including cross-coupling reactions, making it valuable for drug discovery, medicinal chemistry, and chemical synthesis.
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| ln Vivo |
In vivo data for 4-bromo-1H-indazole is limited, as it is primarily a research reagent and synthetic intermediate. The compound is classified for research use only and is not intended for human or veterinary therapeutic applications. However, dual inhibitors of the RAS/RAF/MEK/ERK and PI3K/AKT/PTEN/MTOR pathways synthesized using this building block have been investigated for their therapeutic potential in cancer. The compound's primary value lies in its use as a synthetic intermediate for preparing various bioactive molecules. Specific in vivo data for the parent compound is not available in the public literature.
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| Enzyme Assay |
In vitro enzyme/receptor binding assays for 4-bromo-1H-indazole are not typically performed, as it is primarily a synthetic intermediate. The compound is used as a building block in the synthesis of RAS/RAF/MEK/ERK and PI3K/AKT/PTEN/MTOR pathway inhibitors. A typical assay involves using the compound in chemical reactions, such as Suzuki-Miyaura cross-coupling, to prepare final compounds. The compound is dissolved in organic solvents such as DMSO or THF. The resulting products can be evaluated for biological activity. Kinase inhibition assays with purified kinases can be performed on the final synthesized compounds. IC₅₀ values are calculated from dose-response curves.
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| Cell Assay |
Cellular assays for 4-bromo-1H-indazole derivatives typically evaluate kinase inhibitory activity and antiproliferative effects. A standard protocol involves culturing cancer cell lines in growth medium at 37°C with 5% CO₂. Cells are treated with synthesized compounds at varying concentrations for 24-72 hours. Cell viability is assessed using MTT or similar assays. Kinase inhibition is evaluated by measuring phosphorylation of downstream targets by Western blot or ELISA. Apoptosis and cell cycle analysis can be performed using flow cytometry. IC₅₀ values are calculated from dose-response curves.
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| Animal Protocol |
In vivo animal studies for 4-bromo-1H-indazole are not standard, as it is a synthetic intermediate rather than a therapeutic candidate. The compound is classified for research use only and is not intended for human or veterinary applications. Any animal studies would typically be conducted on the final kinase inhibitors synthesized using this building block. These studies would evaluate efficacy in cancer models, pharmacokinetics, and safety in appropriate animal models. The compound's primary value lies in its use as a synthetic intermediate for preparing various bioactive compounds.
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| ADME/Pharmacokinetics |
Pharmacokinetic data for 4-bromo-1H-indazole is limited, as it is primarily a research reagent. The compound has a molecular weight of 197.03 g/mol and a molecular formula of C₇H₅BrN₂. It is a solid at room temperature with a melting point of 160-165°C. It is stored at 2-8°C. As a brominated indazole, it may undergo metabolic dehalogenation and oxidation. Specific ADME data is not available. The compound is stored in a dry, cool place.
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| Toxicity/Toxicokinetics |
4-Bromo-1H-indazole is classified as a hazardous substance with hazard classifications including Acute Tox. 3 Oral, Eye Irrit. 2, and Skin Irrit. 2. Standard safety precautions include handling with appropriate personal protective equipment (gloves, lab coat, safety goggles) in a well-ventilated area. The compound should be stored at 2-8°C away from incompatible materials. Acute toxicity data is limited. As with all research chemicals, appropriate laboratory safety practices should be followed. No specific LD₅₀ values are available in the public domain.
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| Additional Infomation |
4-Bromo-1H-indazole (CAS 186407-74-9) is a biochemical reagent with the molecular formula C₇H₅BrN₂. It is a brominated indazole used as a pharmaceutical intermediate and building block for the synthesis of dual inhibitors of the RAS/RAF/MEK/ERK and PI3K/AKT/PTEN/MTOR pathways. The compound is classified as a research-use-only compound not intended for diagnostic or therapeutic purposes. It is available from multiple commercial suppliers in various pack sizes. No clinical trials or approved drug status exist for this compound as it is not a therapeutic agent.
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| Molecular Formula |
C7H5BRN2
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|---|---|
| Molecular Weight |
197.03
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| Exact Mass |
195.963
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| CAS # |
186407-74-9
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| PubChem CID |
22352548
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| Appearance |
Off-white to light yellow solid powder
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| Density |
1.8±0.1 g/cm3
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| Boiling Point |
333.8±15.0 °C at 760 mmHg
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| Melting Point |
165-167ºC
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| Flash Point |
155.7±20.4 °C
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| Vapour Pressure |
0.0±0.7 mmHg at 25°C
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| Index of Refraction |
1.728
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| LogP |
2.59
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
1
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| Rotatable Bond Count |
0
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| Heavy Atom Count |
10
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| Complexity |
129
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C1=CC2=C(C=NN2)C(=C1)Br
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| InChi Key |
KJIODOACRIRBPB-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C7H5BrN2/c8-6-2-1-3-7-5(6)4-9-10-7/h1-4H,(H,9,10)
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| Chemical Name |
4-bromo-1H-indazole
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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 | 5.0754 mL | 25.3768 mL | 50.7537 mL | |
| 5 mM | 1.0151 mL | 5.0754 mL | 10.1507 mL | |
| 10 mM | 0.5075 mL | 2.5377 mL | 5.0754 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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