NOD-IN-1 - 10mM in DMSO , CAS No.132819-92-2

CAS: 132819-92-2 Cat. No.: N421250 Formula: C₁₈H₁₇NO₄S Peso molecolare: 343.4

GRADE & PURITY 10mM in DMSO

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 -80°C

Shipped In

Dry ice packs + Cold packs

Panoramica

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

Sinonimi

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

Specifiche e purezza

10mM in DMSO

Meccanismi biochimici e fisiologici

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.

Condizioni di conservazione di stoccaggio

Store at -80°C

Spedito in

Dry ice packs + Cold packs

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Tipo di azione

INHIBITOR

Proprietà del prodotto

ALogP

4.462

hba_count

4

Legame rotabile

5

Nomi e identificatori

Pubchem Sid

528766303

Sorrisi canonici

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

Isomeri SMILES

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

Peso molecolare

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
• Descrizione: 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

Obiettivi associati (umani)

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• DMSO (mg/mL) Solubilità massima: 69
• DMSO (mM) Solubilità massima: 200.931857891672
• Acqua (mg/mL) Solubilità massima: ＜1
• Peso molecolare: 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