| Size | Price | Stock | Qty |
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| 10mg |
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| 25mg |
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| Targets |
Not defined; it is a drug derivative. The specific molecular target of Anticancer agent 129 has not been identified experimentally. It is a quinoline analog predicted to have anti-cancer activity through in silico modeling. It is believed to interact with targets such as topoisomerases or kinases, or act as an intercalating agent, which are common mechanisms for quinoline-based anticancer agents. It may also be a derivative of known anticancer drugs like camptothecin or irinotecan, which are topoisomerase I inhibitors.
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| ln Vitro |
Anticancer agent 129 has predicted anti-cancer activity based on computational models (CoMFA and CoMSIA). No specific, experimentally determined in vitro activity (e.g., IC50 values against specific cancer cell lines) is provided in the search results. It is a quinoline derivative, and many such compounds are known to possess cytotoxic activity by intercalating into DNA or inhibiting key enzymes like topoisomerases.
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| ln Vivo |
No specific in vivo activity data has been reported. As a computationally designed anticancer agent, it would need to be validated in animal models. If active in vitro, it would be studied in standard tumor xenograft models, such as murine models of colon or breast cancer, to assess its ability to inhibit tumor growth.
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| Enzyme Assay |
Not applicable, as the target is unknown. A typical protocol for assessing DNA intercalation, a common property of quinolines, involves a cell-free DNA binding assay. A solution of calf thymus DNA (CT-DNA, 100 uM) in Tris buffer (pH 7.4) is titrated with increasing concentrations of Anticancer agent 129 (0.1-100 uM). The absorption spectrum is recorded from 200-500 nm. A red shift (bathochromic shift) and a decrease in absorbance (hypochromic effect) indicate intercalation into the DNA base pairs. Alternatively, a competitive displacement assay using a DNA-bound fluorescent dye (e.g., ethidium bromide) can be performed. A decrease in fluorescence indicates that the test compound is displacing the dye by binding to DNA.
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| Cell Assay |
For in vitro cellular studies, a panel of human cancer cell lines (e.g., HeLa for cervical, MCF-7 for breast, A549 for lung) are seeded in 96-well plates (5×103 cells/well). After 24 hours, cells are treated with Anticancer agent 129 at concentrations ranging from 0.1-100 uM for 48-72 hours. Cell viability is assessed using the MTT or CellTiter-Glo assay. The GI50 (concentration to inhibit cell growth by 50%) is calculated. To confirm the mechanism, cells are treated for 24 hours, and DNA damage is assessed by the alkaline comet assay (single-cell gel electrophoresis) or by measuring the phosphorylation of histone H2AX (gammaH2AX) by Western blotting. Apoptosis is measured by caspase 3/7 activity or Annexin V-FITC staining by flow cytometry.
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| Animal Protocol |
No specific in vivo animal study protocols are documented. For a compound with promising in vitro anticancer activity, a typical protocol would involve establishing subcutaneous tumor xenografts of a cancer cell line (e.g., HCT-116 colon cancer) in 6-8 week old female BALB/c nude mice. Once tumors are established (100-200 mm3), Anticancer agent 129 would be administered intraperitoneally (i.p.) or intravenously (i.v.) at doses of 10-50 mg/kg, daily or every other day for 2-3 weeks. Tumor volume is measured with calipers twice weekly. At the end of the study, tumors are excised, weighed, and analyzed for proliferation (Ki67) and apoptosis (cleaved caspase-3, TUNEL assay). Body weight is monitored for signs of toxicity.
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| ADME/Pharmacokinetics |
No pharmacokinetic data has been reported. As a small molecule with a molecular weight of 275.35 g/mol and a quinoline core (a structure known to be orally bioavailable), Anticancer agent 129 has the potential for good oral absorption. However, its specific ADME properties have not been published, as it is primarily an in silico-derived research candidate awaiting experimental validation.
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| Toxicity/Toxicokinetics |
No specific toxicity data has been reported. As a potential topoisomerase inhibitor or DNA intercalator, which are common mechanisms for quinoline-based anticancer agents, the toxicity profile would likely include bone marrow suppression (myelosuppression) and gastrointestinal side effects, which are common to this class of chemotherapy drugs (e.g., irinotecan). However, this is purely speculation. The compound is for research use only.
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| Additional Infomation |
Anticancer agent 129 is also known as Compound 3a, a quinoline derivative. The compound is a result of a computational drug design campaign and is intended to be used in subsequent in vitro and in vivo validation studies. This compound is part of a series of CoMFA/CoMSIA-optimized quinolines. It is not approved for clinical use. Molecular formula: C18H17N3; molecular weight: 275.35 g/mol.
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| Molecular Formula |
C18H17N3
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|---|---|
| Molecular Weight |
275.36
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| Exact Mass |
275.142
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| Elemental Analysis |
C, 78.52; H, 6.22; N, 15.26
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| CAS # |
135882-37-0
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| PubChem CID |
711989
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| Appearance |
Off-white to light yellow solid powder
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| Density |
1.3±0.1 g/cm3
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| Boiling Point |
536.3±50.0 °C at 760 mmHg
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| Flash Point |
278.1±30.1 °C
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| Vapour Pressure |
0.0±1.4 mmHg at 25°C
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| Index of Refraction |
1.729
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| LogP |
3.85
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
3
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| Rotatable Bond Count |
2
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| Heavy Atom Count |
21
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| Complexity |
352
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C1CN(C2=NC3=CC=CC=C3C(=C21)N)CC4=CC=CC=C4
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| InChi Key |
ZCZQCKJQIGWLFR-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C18H17N3/c19-17-14-8-4-5-9-16(14)20-18-15(17)10-11-21(18)12-13-6-2-1-3-7-13/h1-9H,10-12H2,(H2,19,20)
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| Chemical Name |
1-benzyl-2,3-dihydro-1H-pyrrolo[2,3-b]quinolin-4-amine
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| Synonyms |
Anticancer agent 129; Anticancer agent-129; Anticancer agent129
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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 : ~125 mg/mL (~453.97 mM)
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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 | 3.6316 mL | 18.1580 mL | 36.3161 mL | |
| 5 mM | 0.7263 mL | 3.6316 mL | 7.2632 mL | |
| 10 mM | 0.3632 mL | 1.8158 mL | 3.6316 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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