KI-7 - ≥98%(HPLC) , CAS No.1489263-00-4

CAS: 1489263-00-4 Cat. No.: K288861 Molecular Weight: 354.4

GRADE & PURITY ≥98%(HPLC)

Synonyms

α-Oxo-N-phenyl-1-(phenylmethyl)-1H-indole-3-acetamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

α-Oxo-N-phenyl-1-(phenylmethyl)-1H-indole-3-acetamide

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Adenosine A2Breceptor positive allosteric modulator. Potentiates theNECA -induced increase in cAMP production in CHO cells expressing A2Breceptors. Also potentiates the effects of NECA and the A2Breceptor agonistBAY 60-6583 in mediating osteoblast differe

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.

Action Type

AGONIST

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504772322
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772322
• Canonical Smiles: C1=CC=C(C=C1)CN2C=C(C3=CC=CC=C32)C(=O)C(=O)NC4=CC=CC=C4
• IUPAC Name: 2-(1-benzylindol-3-yl)-2-oxo-N-phenylacetamide
• InChIKey: MQMGZFRIEZRHHJ-UHFFFAOYSA-N
• INCHI: 1S/C23H18N2O2/c26-22(23(27)24-18-11-5-2-6-12-18)20-16-25(15-17-9-3-1-4-10-17)21-14-8-7-13-19(20)21/h1-14,16H,15H2,(H,24,27)
• Isomeric SMILES: C1=CC=C(C=C1)CN2C=C(C3=CC=CC=C32)C(=O)C(=O)NC4=CC=CC=C4
• Molecular Weight: 354.4
• Reaxy-Rn: 24017700
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24017700&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass N-alkylindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: N-alkylindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: N-alkylindoles
• Alternative Parents: Indoles Anilides N-arylamides Aryl ketones Substituted pyrroles Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-alkylindole - Indole - Anilide - N-arylamide - Aryl ketone - Monocyclic benzene moiety - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Vinylogous amide - Secondary carboxylic acid amide - Ketone - Carboxamide group - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 1-position.
• 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)

ADORA1 Tclin Adenosine A1 receptor (17603 Activities)

Discover Target: ADORA1

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

ADORA2A Tclin Adenosine A2a receptor (16305 Activities)

Discover Target: ADORA2A

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

ADORA3 Tchem Adenosine A3 receptor (15931 Activities)

Discover Target: ADORA3

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 17.72, Max Conc. mM: 50
• Molecular Weight: 354.400 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 354.137 Da
• Monoisotopic Mass: 354.137 Da
• Topological Polar Surface Area: 51.100 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 522.000
• 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