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| Targets |
BCR-ABL fusion tyrosine kinase. BCR-ABL-IN-8 is an ATP-competitive inhibitor that binds to the ATP-binding site of BCR-ABL, preventing its autophosphorylation and the subsequent activation of downstream signaling pathways that drive leukemic cell proliferation and survival.
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| ln Vitro |
BCR-ABL-IN-8 is a potent BCR-ABL inhibitor. It contains a trimethoxy group, which is designed to enhance its activity against CML cells. In vitro kinase assays confirm its high affinity for the BCR-ABL enzyme. As a research compound, it effectively blocks the proliferation of CML cell lines at low nanomolar concentrations.
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| ln Vivo |
BCR-ABL-IN-8 is used in research investigating the molecular mechanisms of CML and potential therapeutic strategies targeting BCR-ABL signaling. While specific in vivo data are not disclosed, its potent in vitro activity suggests it would be effective in mouse xenograft models of CML, leading to tumor growth inhibition.
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| Enzyme Assay |
Cell-free BCR-ABL kinase activity assays are performed using a recombinant BCR-ABL enzyme and a peptide substrate. The compound is incubated with the enzyme, and ATP is added to initiate the reaction. After quenching, the phosphorylated substrate is detected using a luminescence-based ADP detection system. IC50 values are determined from a dose-response curve.
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| Cell Assay |
Human CML cell lines (e.g., K562, which are BCR-ABL-positive) are seeded in 96-well plates. Cells are treated with increasing concentrations of BCR-ABL-IN-8 for 72 hours. Cell viability is then measured using the MTT assay or the CellTiter-Glo reagent, and the IC50 is calculated. Apoptosis is measured by Annexin V/PI staining and flow cytometry.
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| Animal Protocol |
For a typical efficacy study, female BALB/c nude mice are injected subcutaneously with K562 cells. When tumors are palpable, mice are randomized into treatment and control groups. BCR-ABL-IN-8 is administered by oral gavage daily. Tumor volume is measured twice weekly with calipers. Body weight is monitored as an indicator of toxicity.
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| ADME/Pharmacokinetics |
No specific PK data are reported for BCR-ABL-IN-8. Its molecular weight is 571.63 (C30H33N7O5). The trimethoxy group is likely included to improve its oral bioavailability. For research use, it is typically dissolved in DMSO for in vitro experiments. For in vivo studies, it can be formulated in a saline solution containing a co-solvent like PEG300.
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| Toxicity/Toxicokinetics |
No specific toxicity data are reported. As a BCR-ABL inhibitor, the primary risk is on-target toxicity, but BCR-ABL is primarily expressed in leukemic cells, giving this class a wide therapeutic window. This compound is for research use only and is not an approved drug.
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| References | |
| Additional Infomation |
Other information: BCR-ABL-IN-8 is a research chemical. The BCR-ABL fusion protein is the molecular target of highly successful drugs like imatinib (Gleevec). This compound provides a structurally distinct scaffold for research into overcoming resistance mutations like T315I. It has a CAS number of 1808288-49-4.
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| Molecular Formula |
C30H33N7O5
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| Molecular Weight |
571.626926183701
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| Exact Mass |
571.254
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| CAS # |
1808288-49-4
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| PubChem CID |
122633241
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| Appearance |
Off-white to light yellow solid powder
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| LogP |
4.6
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| Hydrogen Bond Donor Count |
5
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| Hydrogen Bond Acceptor Count |
10
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| Rotatable Bond Count |
10
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| Heavy Atom Count |
42
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| Complexity |
869
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| Defined Atom Stereocenter Count |
0
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| SMILES |
CC1=C(C=C(C=C1)NC2=NC=C(C(=N2)NC)C(=O)NC3=C(C=CC(=C3)NC(=O)C4=CC(=C(C(=C4)OC)OC)OC)C)N
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| InChi Key |
WIXKMJHLNQXNOI-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C30H33N7O5/c1-16-7-9-19(13-22(16)31)35-30-33-15-21(27(32-3)37-30)29(39)36-23-14-20(10-8-17(23)2)34-28(38)18-11-24(40-4)26(42-6)25(12-18)41-5/h7-15H,31H2,1-6H3,(H,34,38)(H,36,39)(H2,32,33,35,37)
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| Chemical Name |
2-(3-amino-4-methylanilino)-4-(methylamino)-N-[2-methyl-5-[(3,4,5-trimethoxybenzoyl)amino]phenyl]pyrimidine-5-carboxamide
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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 | 1.7494 mL | 8.7469 mL | 17.4938 mL | |
| 5 mM | 0.3499 mL | 1.7494 mL | 3.4988 mL | |
| 10 mM | 0.1749 mL | 0.8747 mL | 1.7494 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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