NSC-668036 | CAS#144678-63-7

MedKoo Cat#: 526095 | Name: NSC-668036

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Description:

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

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

Chemical Structure

NSC-668036

CAS#144678-63-7

Theoretical Analysis

MedKoo Cat#: 526095

Name: NSC-668036

CAS#: 144678-63-7

Chemical Formula: C21H36N2O9

Exact Mass: 460.2421

Molecular Weight: 460.52

Elemental Analysis: C, 54.77; H, 7.88; N, 6.08; O, 31.27

Price and Availability

Size	Price	Availability	Quantity
10mg	USD 350.00
20mg	USD 650.00
50mg	USD 1,250.00

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Related CAS #

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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

Product Data

Instruction

View handling instruction

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/

	Solvent	mg/mL	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

Note: There can be variations in solubility for the same chemical from different vendors or different batches from the same vendor. The following factors can affect the solubility of the same chemical: solvent used for crystallization, residual solvent content, polymorphism, salt versus free form, degree of hydration, solvent temperature. Please use the solubility data as a reference only. Warming and sonication will facilitate dissolving. Still have questions? Please contact our Technical Support scientists.

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.

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:

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):115-22. 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.