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| Targets |
DDR1 9.72 nM (IC50)
DDR1 (discoidin domain receptor family member 1). DDR1-IN-6 is a selective DDR1 inhibitor with an IC50 of 9.72 nM for DDR1 kinase activity and 9.7 nM for DDR1b (Y513) autophosphorylation. |
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| ln Vitro |
In human hepatic stellate cell LX-2, DDR1-IN-6 (compound 1; for 24 hours) inhibits collagen production (IC50=13 nM)[1]. In LX-2 cells, DDR1-IN-6 (72 hours) exhibits cytotoxicity (CC50=3 μM)[1]. On freshly isolated primary tumor cells from PC-07-0024 (IC50=5.7 μM of 3 days; IC50=2.65 μM of 6 days) and LU-01-0523 derived xenograft (PDX) tumor model (IC50>30 μM of 3 days; IC50>30 μM of 6 days), DDR1-IN-6 (0-30 μM) exhibits anti-proliferation effects[1].
In cell-free assays, DDR1-IN-6 inhibits the kinase activity of DDR1 with an IC50 of 9.72 nM and blocks the autophosphorylation of DDR1b (Y513) with an IC50 of 9.7 nM. It is a selective inhibitor with anti-cancer activity, useful for dissecting DDR1-mediated mechanisms in tumor progression and fibrosis. |
| ln Vivo |
DDR1-IN-6 displays anti-cancer activity in preclinical studies. It is used as a research tool to explore the role of DDR1 in pathological processes. Its selectivity and click chemistry handle make it suitable for target engagement studies and for developing therapeutic strategies targeting DDR1-driven oncogenic and fibrotic disorders.
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| Enzyme Assay |
Cell-free DDR1 kinase assays are performed using recombinant human DDR1 enzyme. The compound is incubated with the enzyme and a peptide substrate in the presence of ATP for 30-60 minutes. Kinase activity is measured using a luminescence-based ADP detection kit. To assess autophosphorylation, DDR1b (Y513) is used. IC50 values are determined from dose-response curves.
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| Cell Assay |
DDR1-expressing cancer cell lines are seeded in 96-well plates and treated with increasing concentrations of DDR1-IN-6 for 48-72 hours. Cell viability is assessed by MTT assay. The inhibition of DDR1 autophosphorylation (Y513) is measured by Western blot of cell lysates. The alkyne group allows for conjugation with fluorescent azides via click chemistry for cellular imaging studies.
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| Animal Protocol |
For in vivo studies, DDR1-IN-6 would be administered to mice bearing DDR1-driven tumor xenografts or in models of fibrosis. Dosing routes and regimens are not specified, but the click chemistry handle can be used to develop in vivo probes to study target engagement and biodistribution. Detailed efficacy data are not published.
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| ADME/Pharmacokinetics |
DDR1-IN-6 has a molecular weight of 433.39 g/mol (C23H14F3N5O). For in vivo formulation, it can be dissolved in a mixture of DMSO, PEG300, Tween-80, and saline. Standard pharmacokinetic parameters (t1/2, Cmax, AUC) have not been characterized in the literature. It is typically stored at -20degC, protected from light.
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| Toxicity/Toxicokinetics |
No specific toxicity data are reported for DDR1-IN-6. As a selective DDR1 inhibitor with anti-cancer activity, it is expected to have a manageable safety profile. The compound is for research use only and is not an FDA-approved drug. Its click chemistry handle may facilitate toxicity studies via conjugation to probes.
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| References | |
| Additional Infomation |
Other information: DDR1-IN-6 (CAS 2416021-47-9) is a research compound. It is a potent and selective DDR1 inhibitor (IC50 = 9.72 nM) and contains an alkyne group for CuAAc click chemistry. This feature makes it unique for studying protein interactions and target engagement. It is a valuable chemical probe for DDR1 biology in cancer and fibrosis. For research use only.
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| Molecular Formula |
C23H14F3N5O
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|---|---|
| Molecular Weight |
433.39
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| Exact Mass |
433.115
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| CAS # |
2416021-47-9
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| PubChem CID |
139030530
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| Appearance |
Light yellow to yellow solid powder
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| LogP |
5.3
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
8
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| Rotatable Bond Count |
4
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| Heavy Atom Count |
32
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| Complexity |
736
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C1=CC=C(C=C1NC1C2C=CC(C)=C(C#CC3N4N=CC=CC4=NC=3)C=2ON=1)C(F)(F)F
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| InChi Key |
GDBAAUWGHRTFSE-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C23H14F3N5O/c1-14-7-9-19-21(18(14)10-8-17-13-27-20-6-3-11-28-31(17)20)32-30-22(19)29-16-5-2-4-15(12-16)23(24,25)26/h2-7,9,11-13H,1H3,(H,29,30)
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| Chemical Name |
7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
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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 Note: Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture and light. |
| 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: 10 mg/mL (23.07 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 | 2.3074 mL | 11.5370 mL | 23.0739 mL | |
| 5 mM | 0.4615 mL | 2.3074 mL | 4.6148 mL | |
| 10 mM | 0.2307 mL | 1.1537 mL | 2.3074 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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