CD73-IN-1 - ≥99% , CAS No.2132396-40-6

CAS: 2132396-40-6 Cat. No.: C649018 Molecular Weight: 371.41 PubChem CID: 130406413

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

CD73-IN-1 is an inhibitor of CD73 which can be used in the treatment of cancer extracted from patent WO 2017153952 A1, example 80.

Form:Solid

IC50& Target:CD73

Specifications

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

CD73-IN-1 is an inhibitor of CD73 which can be used in the treatment of cancer extracted from patent WO 2017153952 A1, example 80.

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

INHIBITOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C1CC1C2=CC3=C(N2)C=C(C=C3)NS(=O)(=O)C4=CC(=C(C=C4)O)C(=O)N
• IUPAC Name: 5-[(2-cyclopropyl-1H-indol-6-yl)sulfamoyl]-2-hydroxybenzamide
• InChIKey: YUGALILHRFUCAY-UHFFFAOYSA-N
• INCHI: 1S/C18H17N3O4S/c19-18(23)14-9-13(5-6-17(14)22)26(24,25)21-12-4-3-11-7-15(10-1-2-10)20-16(11)8-12/h3-10,20-22H,1-2H2,(H2,19,23)
• PubChem CID: 130406413
• Molecular Weight: 371.41

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: Salicylamides Indoles Benzamides Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Sulfonyls Pyrroles Organosulfonic acids and derivatives Heteroaromatic compounds Carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Salicylic acid or derivatives - Salicylamide - Benzenesulfonamide - Indole or derivatives - Indole - Benzoic acid or derivatives - Benzamide - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Heteroaromatic compound - Vinylogous acid - Sulfonyl - Organosulfonic acid or derivatives - Pyrrole - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen 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

Chemical and Physical Properties

• Solubility: DMSO : 150 mg/mL (403.87 mM; Need ultrasonic and warming)
• Molecular Weight: 371.400 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 371.094 Da
• Monoisotopic Mass: 371.094 Da
• Topological Polar Surface Area: 134.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 645.000
• 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