NOD-IN-1 - ≥99% , CAS No.132819-92-2

CAS: 132819-92-2 Cat. No.: N412112 Summenformel: C₁₈H₁₇NO₄S Molekulargewicht: 343.4

QUALITÄT & REINHEIT ≥99%

Synonyms

MDK199221H-​Indole-​2-​carboxylic acid | 1-​[(4-​methylphenyl)​sulfonyl]​-​ethyl ester | Ethyl 1-[(4-methylphenyl)sulfonyl]-1H-indole-2-carboxylate 1H-Indole-2-carboxylic acid

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

Information

NOD-IN-1 NOD-IN-1 (MDK19922, Compound 4) is a potent mixed inhibitor of nucleotide-binding oligomerization domain (NOD)-like receptor 1 (NOD1) and NOD2 with IC50 of 5.74 μM and 6.45 μM, respectively.

Spezifikationen

Synonyme

MDK199221H-​Indole-​2-​carboxylic acid | 1-​[(4-​methylphenyl)​sulfonyl]​-​ethyl ester | Ethyl 1-[(4-methylphenyl)sulfonyl]-1H-indole-2-carboxylate 1H-Indole-2-carboxylic acid

Spezifikationen & Reinheit

≥99%

Biochemische und physiologische Mechanismen

NOD-IN-1 (MDK19922, Compound 4) is a potent mixed inhibitor of nucleotide-binding oligomerization domain (NOD)-like receptor 1 (NOD1) and NOD2 with IC50 of 5.74 μM and 6.45 μM, respectively.

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Aktionsart

INHIBITOR

Reinheit

≥99%

Produkteigenschaften

ALogP

4.462

hba_count

4

Rotationsfähige Bindung

5

Namen und Kennungen

Pubchem Sid

504767719

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504767719

Kanonisches Lächeln

CCOC(=O)C1=CC2=CC=CC=C2N1S(=O)(=O)C3=CC=C(C=C3)C

IUPAC Name

ethyl 1-(4-methylphenyl)sulfonylindole-2-carboxylate

InChIKey

OJMOGUKIYRAILM-UHFFFAOYSA-N

INCHI

1S/C18H17NO4S/c1-3-23-18(20)17-12-14-6-4-5-7-16(14)19(17)24(21,22)15-10-8-13(2)9-11-15/h4-12H,3H2,1-2H3

Isomere SMILES

CCOC(=O)C1=CC2=CC=CC=C2N1S(=O)(=O)C3=CC=C(C=C3)C

Molekulargewicht

343.4

Reaxy-Rn

4266831

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4266831&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Indoles and derivatives
      • Subclass Indolecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxylic acids and derivatives
• Alternative Parents: Tosyl compounds Benzenesulfonamides Indoles Benzenesulfonyl compounds Pyrrole carboxylic acids and derivatives Substituted pyrroles Sulfonyls Organosulfonic acids and derivatives Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid derivative - Benzenesulfonamide - Tosyl compound - Benzenesulfonyl group - Indole - Pyrrole-2-carboxylic acid or derivatives - Toluene - Monocyclic benzene moiety - Substituted pyrrole - Benzenoid - Heteroaromatic compound - Pyrrole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. These are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole.
• 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

Zugehörige Ziele (menschlich)

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Solubility (25°C) In vitro DMSO: 69 mg/mL (200.93 mM); Ethanol: 15 mg/mL (43.68 mM); Water: Insoluble
• DMSO (mg/ml) Maximale Löslichkeit: 69
• DMSO (mM) Maximale Löslichkeit: 200.931857891672
• Wasser (mg/ml) Maximale Löslichkeit: ＜1
• Molekulargewicht: 343.400 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 343.088 Da
• Monoisotopic Mass: 343.088 Da
• Topological Polar Surface Area: 73.800 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 548.000
• 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

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 132819-92-2, the molecular formula is C18H17NO4S, and the molecular weight is 343.4 g/mol. InChIKey OJMOGUKIYRAILM-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.