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| Targets |
NSC-668036 targets the PDZ domain of the Dishevelled (Dvl) protein. Dvl is a key signaling molecule in the Wnt pathway, which is involved in embryonic development and cancer. By binding to the Dvl PDZ domain, NSC-668036 blocks the interaction between Dvl and Frizzled, a Wnt receptor, thereby inhibiting Wnt signaling.
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| ln Vitro |
NSC668036 suppresses Wnt3A-induced signaling in Xenopus [1]. NSC668036 (10 μM) eliminates TGF-β1-induced fibroblast migration, type I collagen, and α-smooth muscle actin (α-SMA) production in addition to inhibiting β-catenin-driven gene transcription [2].
In vitro, NSC-668036 binds to the PDZ domain of Dishevelled (Dvl) with a Kd of 240 µM for the mouse Dvl1 PDZ domain. It blocks the binding and activation of Dvl by Frizzled. In Xenopus embryos, NSC-668036 inhibited Wnt3A-induced expression of the target gene Siamois and formation of secondary axes. |
| ln Vivo |
NSC668036 (5 mg/kg) markedly reduced the accumulation of type I collagen, α-SMA, and TGF-β1 in a mouse model of bleomycin-induced lung fibrosis, but elevated CK19, which prevents pulmonary fibrosis. Occludin and E-cadherin expression [2].
In vivo activity of NSC-668036 has been demonstrated in Xenopus embryos, where it inhibits Wnt3A-induced expression of target genes and formation of secondary axes. The compound is used to study the role of Wnt signaling in development and cancer. Its in vivo activity is assessed by measuring changes in Wnt target gene expression and developmental phenotypes. |
| Enzyme Assay |
The in vitro binding assay for NSC-668036 involves measuring its affinity for the PDZ domain of Dishevelled (Dvl). These assays use purified Dvl PDZ domain protein and measure the displacement of a labeled ligand or the direct binding of the compound. A Kd of 240 µM for the mouse Dvl1 PDZ domain has been reported.
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| Cell Assay |
In vitro cellular assays for NSC-668036 are performed using cells with active Wnt signaling. These assays measure the compound's ability to inhibit Wnt target gene expression, such as Siamois in Xenopus embryos. The compound's effects on Wnt signaling are assessed using reporter gene assays or by measuring the expression of Wnt target genes.
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| Animal Protocol |
In vivo animal studies for NSC-668036 are conducted in Xenopus embryos to assess its effects on Wnt signaling during development. These studies typically involve injection of the compound into embryos, followed by assessment of target gene expression and developmental phenotypes. The compound's ability to inhibit Wnt3A-induced secondary axis formation is evaluated.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of NSC-668036 are characterized by its molecular properties: molecular formula C₂₁H₃₆N₂O₉ and molecular weight 460.52 g/mol. The compound is an inhibitor of the Dvl PDZ domain and is used in research to study Wnt signaling. Its pharmacokinetic profile supports its use in developmental biology and cancer research.
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| Toxicity/Toxicokinetics |
Toxicology studies of NSC-668036 are not extensively documented, as it is primarily a research tool for studying Wnt signaling. As a Wnt pathway inhibitor, its toxicology profile would include effects on developmental processes and potential for teratogenicity. Standard laboratory safety precautions should be followed when handling this compound.
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| References | |
| Additional Infomation |
NSC-668036 (CAS: 144678-63-7) is an inhibitor of the Dishevelled (Dvl) protein PDZ domain with a Kd of 240 µM for the mouse Dvl1 PDZ domain. It blocks the binding and activation of Dvl by Frizzled, inhibiting Wnt signaling. The compound has a molecular formula of C₂₁H₃₆N₂O₉ and a molecular weight of 460.52 g/mol. It is used for research of Wnt signaling.
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| Molecular Formula |
C21H36N2O9
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| Molecular Weight |
460.518547058105
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| Exact Mass |
460.242
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| CAS # |
144678-63-7
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| PubChem CID |
381448
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| Appearance |
White to off-white solid powder
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| LogP |
2.406
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| Hydrogen Bond Donor Count |
3
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| Hydrogen Bond Acceptor Count |
9
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| Rotatable Bond Count |
14
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| Heavy Atom Count |
32
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| Complexity |
698
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| Defined Atom Stereocenter Count |
0
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| SMILES |
CC(C)C(C(=O)NC(C)C(=O)OC(C(C)C)C(=O)O)OC(=O)C(C)NC(=O)OC(C)(C)C
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| InChi Key |
IPICFSFUAKDZEI-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C21H36N2O9/c1-10(2)14(30-19(28)13(6)23-20(29)32-21(7,8)9)16(24)22-12(5)18(27)31-15(11(3)4)17(25)26/h10-15H,1-9H3,(H,22,24)(H,23,29)(H,25,26)
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| Chemical Name |
3-methyl-2-[2-[[3-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]butanoyl]amino]propanoyloxy]butanoic 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 | 2.1715 mL | 10.8573 mL | 21.7146 mL | |
| 5 mM | 0.4343 mL | 2.1715 mL | 4.3429 mL | |
| 10 mM | 0.2171 mL | 1.0857 mL | 2.1715 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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