ML130 (Nodinitib-1) - Moligand™, ≥99% , Inhibitor of nucleotide binding oligomerization domain containing 1;Inhibitor of nucleotide binding oligomerization domain containing 2, CAS No.799264-47-4, Inhibitor of nucleotide binding oligomerization domain containing 1;Inhibitor of nucleotide binding oligomerization domain containing 2

CAS: 799264-47-4 Cat. No.: M129713 Molecular Weight: 287.34 EC Number: 804-406-6

GRADE & PURITY Moligand™, ≥99%

Synonyms

C76555 | Nodinitib-1, >=98% (HPLC) | ZGB26447 | Z57721692 | FT-0673025 | 1-Tosyl-1H-benzo[d]imidazol-2-amine | MLS-0350096.0003 | AS-56296 | CCG-25324 | MFCD04322367 | 1-(Toluene-4-sulfonyl)-1H-benzoimidazol-2-ylamine | 1-[(4-METHYLPHENYL)SULFONYL]-1H-1,3

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

ML130 (Nodinitib-1) is a potent and selective inhibitor of NOD1 with IC50 of 0.56 μM, inhibits NF-κB activation, exhibits 36-fold selectivity over NOD2

Specifications

Synonyms

C76555 | Nodinitib-1, >=98% (HPLC) | ZGB26447 | Z57721692 | FT-0673025 | 1-Tosyl-1H-benzo[d]imidazol-2-amine | MLS-0350096.0003 | AS-56296 | CCG-25324 | MFCD04322367 | 1-(Toluene-4-sulfonyl)-1H-benzoimidazol-2-ylamine | 1-[(4-METHYLPHENYL)SULFONYL]-1H-1, 3

Specifications & Purity

Moligand™, ≥99%

Biochemical and Physiological Mechanisms

Potent, selective NOD1 inhibitor (IC 50 = 560 nM). Inhibits NOD1-induced NF-κB activation in vitro . Cell-permeable.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of nucleotide binding oligomerization domain containing 1;Inhibitor of nucleotide binding oligomerization domain containing 2

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504760379
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760379
• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)N2C3=CC=CC=C3N=C2N
• IUPAC Name: 1-(4-methylphenyl)sulfonylbenzimidazol-2-amine
• InChIKey: SRFABRWQVPCPRG-UHFFFAOYSA-N
• 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)
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2C3=CC=CC=C3N=C2N
• WGK Germany: 3
• Molecular Weight: 287.34
• Reaxy-Rn: 9204175
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9204175&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Tosyl compounds Benzimidazoles Benzenesulfonyl compounds N-substituted imidazoles Aminoimidazoles Sulfonyls Organosulfonic acids and derivatives Heteroaromatic compounds Azacyclic compounds Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenesulfonamide - Tosyl compound - Benzimidazole - Benzenesulfonyl group - Toluene - Aminoimidazole - N-substituted imidazole - Azole - Imidazole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Heteroaromatic compound - Organoheterocyclic compound - Azacycle - Primary amine - Organosulfur compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Amine - Organic oxygen compound - Hydrocarbon derivative - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

NOD2 Tclin Nucleotide-binding oligomerization domain-containing protein 2 (1 Activities)

Discover Target: NOD2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CXCL8 Tchem Interleukin-8 (4 Activities)

Discover Target: CXCL8

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

NOD1 Tchem Nucleotide-binding oligomerization domain-containing protein 1 (10 Activities)

Discover Target: NOD1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

HRH1 Tclin Histamine H1 receptor (7573 Activities)

Discover Target: HRH1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TNF Tclin TNF-alpha (1897 Activities)

Discover Target: TNF

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HTR2B Tclin Serotonin 2b (5-HT2b) receptor (10323 Activities)

Discover Target: HTR2B

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CXCL8 Tchem Interleukin-8 (642 Activities)

Discover Target: CXCL8

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HTR6 Tchem Serotonin 6 (5-HT6) receptor (9749 Activities)

Discover Target: HTR6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

AURKB Tchem Serine/threonine-protein kinase Aurora-B (6805 Activities)

Discover Target: AURKB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)

Discover Target: GAA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

Discover Target: GLP1R

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

FLT3 Tclin Tyrosine-protein kinase receptor FLT3 (13481 Activities)

Discover Target: FLT3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)

Discover Target: AURKA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

AURKC Tchem Serine/threonine-protein kinase Aurora-C (1780 Activities)

Discover Target: AURKC

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MCF7 (126967 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HEK293 (82097 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

Discover Target: GNAS

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

RIOK2 Tbio Serine/threonine-protein kinase RIO2 (621 Activities)

Discover Target: RIOK2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Liver microsomes (16955 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Liver (3974 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

NOD1 Tchem Nucleotide-binding oligomerization domain-containing protein 1 (1322 Activities)

Discover Target: NOD1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

Discover Target: SMAD3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

NOD2 Tclin Nucleotide-binding oligomerization domain-containing protein 2 (1613 Activities)

Discover Target: NOD2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HEK-293T (167025 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Plasma (328 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO 57 mg/mL Water <1 mg/mL Ethanol 2 mg/mL
• Molecular Weight: 287.340 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 287.073 Da
• Monoisotopic Mass: 287.073 Da
• Topological Polar Surface Area: 86.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 440.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Rui-qing Wang, Ying-jie He, Yuan-yuan Xiao, De-xiang Sun, Jing-hui Yang, Xiao-dong Qi, Yong Wang.  (2023)  Weavable phase change fibers with wide thermal management temperature range, reversible thermochromic and triple shape memory functions towards human thermal management.  EUROPEAN POLYMER JOURNAL,      [PMID:] [10.1016/j.eurpolymj.2023.111890]