NSC-668036
featured

    WARNING: This product is for research use only, not for human or veterinary use.

MedKoo CAT#: 526095

CAS#: 144678-63-7

Description: NSC-668036 is a wnt signaling inhibitor, binding the PDZ domain of the Dishevelled (Dvl) protein.


Chemical Structure

img
NSC-668036
CAS# 144678-63-7

Theoretical Analysis

MedKoo Cat#: 526095
Name: NSC-668036
CAS#: 144678-63-7
Chemical Formula: C21H36N2O9
Exact Mass: 460.24
Molecular Weight: 460.524
Elemental Analysis: C, 54.77; H, 7.88; N, 6.08; O, 31.27

Price and Availability

Size Price Availability Quantity
10mg USD 350
20mg USD 650
50mg USD 1250
Bulk inquiry

Synonym: NSC-668036

IUPAC/Chemical Name: N-[(1,1-Dimethylethoxy)carbonyl]-L-alanyl-(2S)-2-hydroxy-3-methylbutanoyl-L-alanine-(1S)-1-carboxy-2-methylpropyl ester

InChi Key: CJAXDULLDXSVRG-NZATWWQASA-N

InChi Code: InChI=1S/C21H36N2O9/c1-10(2)14(24)17(26)23(13(6)19(29)31-15(11(3)4)18(27)28)16(25)12(5)22-20(30)32-21(7,8)9/h10-15,24H,1-9H3,(H,22,30)(H,27,28)/t12-,13-,14?,15-/m0/s1

SMILES Code: C[C@@H](C(O[C@H](C(O)=O)C(C)C)=O)N(C([C@H](C)NC(OC(C)(C)C)=O)=O)C(C(O)C(C)C)=O

Appearance: Solid powder

Purity: >98% (or refer to the Certificate of Analysis)

Shipping Condition: Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.

Storage Condition: Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).

Solubility: Soluble in DMSO

Shelf Life: >2 years if stored properly

Drug Formulation: This drug may be formulated in DMSO

Stock Solution Storage: 0 - 4 C for short term (days to weeks), or -20 C for long term (months).

HS Tariff Code: 2934.99.9001

More Info:

Product Data:
Biological target: NSC668036 is a Dishevelled (Dvl) PDZ domain inhibitor with a Kd of 237 µM.
In vitro activity: Using structure-based virtual ligand screening, this study identified an organic molecule (NSC668036) from the National Cancer Institute small-molecule library that can bind to the Dvl PDZ domain. This study then used molecular dynamics simulation to analyze the binding between the PDZ domain and NSC668036 in detail. In addition, this study showed that, in Xenopus, as expected, NSC668036 inhibited the signaling induced by Wnt3A. Reference: Biochemistry. 2005 Nov 29;44(47):15495-503. https://pubmed.ncbi.nlm.nih.gov/16300398/
In vivo activity: In vivo study, this study found that NSC668036 significantly suppressed accumulation of collagen I, α-SMA, and TGF-β1 but increased the expression of CK19, Occludin and E-cadherin that can inhibit pulmonary fibrogenesis. Because fibrotic lung exhibit aberrant activation of Wnt/β-catenin signaling, these data collectively suggest that inhibition of Wnt/β-catenin signaling at the Dvl level may be an effective approach to the treatment of fibrotic lung diseases. Reference: Exp Cell Res. 2015 Feb 1;331(1):115-122. https://pubmed.ncbi.nlm.nih.gov/25445788/

Solubility Data

Solvent Max Conc. mg/mL Max Conc. mM
Solubility
DMF 33.0 71.66
DMSO 35.5 77.14
Ethanol 39.5 85.83
Ethanol:PBS (pH 7.2) (1:4) 0.2 0.43

Preparing Stock Solutions

The following data is based on the product molecular weight 460.52 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.

Recalculate based on batch purity %
Concentration / Solvent Volume / Mass 1 mg 5 mg 10 mg
1 mM 1.15 mL 5.76 mL 11.51 mL
5 mM 0.23 mL 1.15 mL 2.3 mL
10 mM 0.12 mL 0.58 mL 1.15 mL
50 mM 0.02 mL 0.12 mL 0.23 mL
Formulation protocol: 1. Wang C, Dai J, Sun Z, Shi C, Cao H, Chen X, Gu S, Li Z, Qian W, Han X. Targeted inhibition of disheveled PDZ domain via NSC668036 depresses fibrotic process. Exp Cell Res. 2015 Feb 1;331(1):115-122. doi: 10.1016/j.yexcr.2014.10.023. Epub 2014 Nov 5. PMID: 25445788. 2. Shan J, Shi DL, Wang J, Zheng J. Identification of a specific inhibitor of the dishevelled PDZ domain. Biochemistry. 2005 Nov 29;44(47):15495-503. doi: 10.1021/bi0512602. PMID: 16300398.
In vitro protocol: 1. Wang C, Dai J, Sun Z, Shi C, Cao H, Chen X, Gu S, Li Z, Qian W, Han X. Targeted inhibition of disheveled PDZ domain via NSC668036 depresses fibrotic process. Exp Cell Res. 2015 Feb 1;331(1):115-122. doi: 10.1016/j.yexcr.2014.10.023. Epub 2014 Nov 5. PMID: 25445788. 2. Shan J, Shi DL, Wang J, Zheng J. Identification of a specific inhibitor of the dishevelled PDZ domain. Biochemistry. 2005 Nov 29;44(47):15495-503. doi: 10.1021/bi0512602. PMID: 16300398.
In vivo protocol: 1. Wang C, Dai J, Sun Z, Shi C, Cao H, Chen X, Gu S, Li Z, Qian W, Han X. Targeted inhibition of disheveled PDZ domain via NSC668036 depresses fibrotic process. Exp Cell Res. 2015 Feb 1;331(1):115-122. doi: 10.1016/j.yexcr.2014.10.023. Epub 2014 Nov 5. PMID: 25445788.

Molarity Calculator

Calculate the mass, volume, or concentration required for a solution.
=
x
x
g/mol

*When preparing stock solutions always use the batch-specific molecular weight of the product found on the vial label and SDS / CoA (available online).

Reconstitution Calculator

The reconstitution calculator allows you to quickly calculate the volume of a reagent to reconstitute your vial. Simply enter the mass of reagent and the target concentration and the calculator will determine the rest.

=
÷

Dilution Calculator

Calculate the dilution required to prepare a stock solution.
x
=
x

1: Wang C, Dai J, Sun Z, Shi C, Cao H, Chen X, Gu S, Li Z, Qian W, Han X. Targeted inhibition of disheveled PDZ domain via NSC668036 depresses fibrotic process. Exp Cell Res. 2015 Feb 1;331(1):115-22. doi: 10.1016/j.yexcr.2014.10.023. Epub 2014 Nov 5. PubMed PMID: 25445788.

2: Chen X, Deng Y. Simulations of a specific inhibitor of the dishevelled PDZ domain. J Mol Model. 2009 Jan;15(1):91-6. doi: 10.1007/s00894-008-0377-x. Epub 2008 Oct 25. PubMed PMID: 18953581.

3: Shan J, Shi DL, Wang J, Zheng J. Identification of a specific inhibitor of the dishevelled PDZ domain. Biochemistry. 2005 Nov 29;44(47):15495-503. PubMed PMID: 16300398.