E 7820 - 10mM in DMSO , CAS No.289483-69-8

CAS: 289483-69-8 Cat. No.: E423016 Molecular Weight: 336.37

GRADE & PURITY 10mM in DMSO

Synonyms

DTXSID20183142 | LWGUASZLXHYWIV-UHFFFAOYSA-N | T2402 | 3-cyano-N-(3-cyano-4-methyl-1H-indol-7-yl)benzenesulfonamide | AC-36189 | HY-113248 | O6M | HY-14571 | Q27290435 | s3838 | FT-0714239 | 8-N-Boc-5,6,7,8-Tetrahydro-1,8-Naphthyridin-2-propoinicacid | F2

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyms

DTXSID20183142 | LWGUASZLXHYWIV-UHFFFAOYSA-N | T2402 | 3-cyano-N-(3-cyano-4-methyl-1H-indol-7-yl)benzenesulfonamide | AC-36189 | HY-113248 | O6M | HY-14571 | Q27290435 | s3838 | FT-0714239 | 8-N-Boc-5, 6, 7, 8-Tetrahydro-1, 8-Naphthyridin-2-propoinicacid | F2

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

α2integrin inhibitor. Inhibits angiogenesisin vitro(IC50= 0.11 - 0.25 μM). Also inhibits growth of human colorectal cancer cell lines. Enhances efficacy of erlotinib in a non-small-cell lung cancer xenograft model. Also acts as a molecular glue to induce

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CC1=C2C(=CNC2=C(C=C1)NS(=O)(=O)C3=CC=CC(=C3)C#N)C#N
• IUPAC Name: 3-cyano-N-(3-cyano-4-methyl-1H-indol-7-yl)benzenesulfonamide
• InChIKey: LWGUASZLXHYWIV-UHFFFAOYSA-N
• INCHI: 1S/C17H12N4O2S/c1-11-5-6-15(17-16(11)13(9-19)10-20-17)21-24(22,23)14-4-2-3-12(7-14)8-18/h2-7,10,20-21H,1H3
• Isomeric SMILES: CC1=C2C(=CNC2=C(C=C1)NS(=O)(=O)C3=CC=CC(=C3)C#N)C#N
• Molecular Weight: 336.37
• Reaxy-Rn: 11343176
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11343176&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Sulfanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Sulfanilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfanilides
• Alternative Parents: Benzenesulfonamides Indoles Benzenesulfonyl compounds Benzonitriles Substituted pyrroles Organosulfonamides Heteroaromatic compounds Aminosulfonyl compounds Nitriles Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenesulfonamide - Sulfanilide - Indole - Indole or derivatives - Benzenesulfonyl group - Benzonitrile - Substituted pyrrole - Organosulfonic acid amide - Pyrrole - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Nitrile - Azacycle - Carbonitrile - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
• 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

• Molecular Weight: 336.400 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 336.068 Da
• Monoisotopic Mass: 336.068 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 668.000
• 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