NOD-IN-1 - ≥99% , CAS No.132819-92-2

CAS: 132819-92-2 Cat. No.: N412112 Formule: C₁₈H₁₇NO₄S Poids moléculaire: 343.4

GRADE & PURITY ≥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

Vue d’ensemble

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.

Specifications

Synonymes

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

Spécifications et pureté

≥99%

Mécanismes biochimiques et physiologiques

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.

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Type d'action

INHIBITOR

Pureté

≥99%

Propriétés du produit

• ALogP: 4.462
• hba_count: 4
• Liaison rotative: 5

Noms et identifiants

• Pubchem Sid: 504767719
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767719
• Sourires canoniques: 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
• Isomères SMILES: CCOC(=O)C1=CC2=CC=CC=C2N1S(=O)(=O)C3=CC=C(C=C3)C
• Poids moléculaire: 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
    • Classe Indoles and derivatives
      • Subclass Indolecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Description: 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

Cibles associées (humaines)

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Solubility (25°C) In vitro DMSO: 69 mg/mL (200.93 mM); Ethanol: 15 mg/mL (43.68 mM); Water: Insoluble
• DMSO (mg/mL) Solubilité maximale: 69
• DMSO (mM) Solubilité maximale: 200.931857891672
• Eau (mg/mL) Solubilité maximale: ＜1
• Poids moléculaire: 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