ML130
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    WARNING: This product is for research use only, not for human or veterinary use.

MedKoo CAT#: 532189

CAS#: 799264-47-4

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


Chemical Structure

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ML130
CAS# 799264-47-4

Theoretical Analysis

MedKoo Cat#: 532189
Name: ML130
CAS#: 799264-47-4
Chemical Formula: C14H13N3O2S
Exact Mass: 287.07
Molecular Weight: 287.337
Elemental Analysis: C, 58.52; H, 4.56; N, 14.62; O, 11.14; S, 11.16

Price and Availability

Size Price Availability Quantity
100mg USD 850
200mg USD 1450
500mg USD 1950
1g USD 2950
2g USD 4850
5g USD 7250
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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:
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/

Solubility Data

Solvent Max Conc. mg/mL Max Conc. 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

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.

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. 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: 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.
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.

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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.