ML130 | CAS# 799264-47-4 | NOD1 Inhibitor

MedKoo Cat#: 532189 | Name: ML130

Description:

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

ML130 is an inhibitor of NOD1 (nucleotide-binding oligomerization domain containing 1).

Chemical Structure

ML130

CAS#799264-47-4

Theoretical Analysis

MedKoo Cat#: 532189

Name: ML130

CAS#: 799264-47-4

Chemical Formula: C14H13N3O2S

Exact Mass: 287.0728

Molecular Weight: 287.34

Elemental Analysis: C, 58.52; H, 4.56; N, 14.62; O, 11.14; S, 11.16

Price and Availability

Size	Price	Availability
50mg	USD 450.00	2 Weeks
100mg	USD 750.00	2 Weeks
200mg	USD 1,250.00	2 Weeks
500mg	USD 2,450.00	2 Weeks
1g	USD 3,650.00	2 Weeks
2g	USD 6,450.00	2 Weeks

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Related CAS #

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Synonym

ML130; ML 130; ML-130.

IUPAC/Chemical Name

1-(4-methylphenyl)sulfonylbenzimidazol-2-amine

InChi Key

SRFABRWQVPCPRG-UHFFFAOYSA-N

InChi Code

InChI=1S/C14H13N3O2S/c1-10-6-8-11(9-7-10)20(18,19)17-13-5-3-2-4-12(13)16-14(17)15/h2-9H,1H3,(H2,15,16)

SMILES Code

NC1=NC2=CC=CC=C2N1S(=O)(C3=CC=C(C)C=C3)=OInChI=1S/C14H13N3O2S/c1-10-6-8-11(9-7-10)20(18,19)17-13-5-3-2-4-12(13)16-14(17)15/h2-9H,1H3,(H2,15,16)

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:

Nodinitib-1 (ML130;CID-1088438) is a NOD1 inhibitor with an IC50 of 0.56 μM.

In vitro activity:

Using a high throughput screening (HTS) assay measuring NOD1-induced NF-κB reporter gene activity, followed by multiple downstream counter screens that eliminated compounds impacting other NF-κB effectors, 2-aminobenzimidazole compounds were identified that selectively inhibit NOD1. Mechanistic studies of a prototypical compound, Nodinitib-1 (ML130; CID-1088438), suggest that these small molecules cause conformational changes of NOD1 in vitro and alter NOD1 subcellular targeting in cells. Reference: Chem Biol. 2011 Jul 29;18(7):825-32. https://pubmed.ncbi.nlm.nih.gov/21802003/

In vivo activity:

The in vivo effects of NOD1 activation with C12 and co-incubation with ML130 were assessed by injecting thus treated murine MC38 colon cancer cells intrasplenically into wildtype C57BL6 mice. This study observed a significantly higher number of CRC metastatic deposits in the C12 stimulated group (37 ± 7) compared to DMSO control (3 ± 1) and ML130 co-incubated group (14 ± 8) (P = 0.0279) (Fig. 3). NOD1 activation indeed augments CRC metastasis, and this effect can be attenuated by NOD1 inhibition. Reference: Protein Cell. 2020 Mar;11(3):187-201. https://pubmed.ncbi.nlm.nih.gov/31956962/

	Solvent	mg/mL	mM
Solubility
	DMF	20.0	69.60
	DMF:PBS (pH 7.2) (1:8)	0.1	0.38
	DMSO	29.7	103.30
	Ethanol	2.4	8.47

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 287.34 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. Lu J, Fang K, Wang S, Xiong L, Zhang C, Liu Z, Guan X, Zheng R, Wang G, Zheng J, Wang F. Anti-Inflammatory Effect of Columbianetin on Lipopolysaccharide-Stimulated Human Peripheral Blood Mononuclear Cells. Mediators Inflamm. 2018 Apr 5;2018:9191743. doi: 10.1155/2018/9191743. PMID: 29849500; PMCID: PMC5907401. 2. Correa RG, Khan PM, Askari N, Zhai D, Gerlic M, Brown B, Magnuson G, Spreafico R, Albani S, Sergienko E, Diaz PW, Roth GP, Reed JC. Discovery and characterization of 2-aminobenzimidazole derivatives as selective NOD1 inhibitors. Chem Biol. 2011 Jul 29;18(7):825-32. doi: 10.1016/j.chembiol.2011.06.009. PMID: 21802003; PMCID: PMC3152441. 3. Jiang HY, Najmeh S, Martel G, MacFadden-Murphy E, Farias R, Savage P, Leone A, Roussel L, Cools-Lartigue J, Gowing S, Berube J, Giannias B, Bourdeau F, Chan CHF, Spicer JD, McClure R, Park M, Rousseau S, Ferri LE. Activation of the pattern recognition receptor NOD1 augments colon cancer metastasis. Protein Cell. 2020 Mar;11(3):187-201. doi: 10.1007/s13238-019-00687-5. Epub 2020 Jan 19. PMID: 31956962; PMCID: PMC7026222.

In vitro protocol:

In vivo protocol:

1. Jiang HY, Najmeh S, Martel G, MacFadden-Murphy E, Farias R, Savage P, Leone A, Roussel L, Cools-Lartigue J, Gowing S, Berube J, Giannias B, Bourdeau F, Chan CHF, Spicer JD, McClure R, Park M, Rousseau S, Ferri LE. Activation of the pattern recognition receptor NOD1 augments colon cancer metastasis. Protein Cell. 2020 Mar;11(3):187-201. doi: 10.1007/s13238-019-00687-5. Epub 2020 Jan 19. PMID: 31956962; PMCID: PMC7026222.

1: Fan YH, Roy S, Mukhopadhyay R, Kapoor A, Duggal P, Wojcik GL, Pass RF, Arav-Boger R. Role of nucleotide-binding oligomerization domain 1 (NOD1) and its variants in human cytomegalovirus control in vitro and in vivo. Proc Natl Acad Sci U S A. 2016 Nov 29;113(48):E7818-E7827. PubMed PMID: 27856764; PubMed Central PMCID: PMC5137695. 2: Wei LJ, Tan X, Fan GJ, Jiang YN, Shah QA. Role of the NOD1/NF-κB pathway on bovine neutrophil responses to crude lipopolysaccharide. Vet J. 2016 Aug;214:24-31. doi: 10.1016/j.tvjl.2016.02.006. PubMed PMID: 27387722.