WAY-325006 - 10mM in DMSO , CAS No.633279-99-9

CAS: 633279-99-9 Cat. No.: W425210 Molecular Weight: 416.45 PubChem CID: 1265490

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

AKS1 inhibitor

Specifications

Specifications & Purity

10mM in DMSO

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.

Product Properties

• ALogP: 2.998
• HBD Count: 1
• Rotatable Bond: 3

Names and Identifiers

• Canonical Smiles: CN1C2=C3C(=CC1=O)C4=CC=CC=C4C(=O)C3=C(C=C2)NS(=O)(=O)C5=CC=CC=C5
• IUPAC Name: N-(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)benzenesulfonamide
• InChIKey: WJSRFFNGNHNJLM-UHFFFAOYSA-N
• INCHI: 1S/C23H16N2O4S/c1-25-19-12-11-18(24-30(28,29)14-7-3-2-4-8-14)22-21(19)17(13-20(25)26)15-9-5-6-10-16(15)23(22)27/h2-13,24H,1H3
• Isomeric SMILES: CN1C2=C3C(=CC1=O)C4=CC=CC=C4C(=O)C3=C(C=C2)NS(=O)(=O)C5=CC=CC=C5
• PubChem CID: 1265490
• Molecular Weight: 416.45

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Anthracenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Anthracenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Anthracenes
• Alternative Parents: Hydroquinolones Isoquinolones and derivatives Benzenesulfonamides Sulfanilides Hydroquinolines Benzenesulfonyl compounds Aryl ketones Pyridinones Organosulfonamides Heteroaromatic compounds Aminosulfonyl compounds Vinylogous amides Lactams Azacyclic compounds Organic oxides Organopnictogen compounds Hydrocarbon derivatives Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Anthracene - Dihydroquinolone - Isoquinolone - Benzenesulfonamide - Dihydroquinoline - Quinoline - Sulfanilide - Benzenesulfonyl group - Aryl ketone - Pyridinone - Monocyclic benzene moiety - Pyridine - Organosulfonic acid amide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Vinylogous amide - Heteroaromatic compound - Ketone - Lactam - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organosulfur compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.
• 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

Mechanisms of Action

Chemical and Physical Properties

• DMSO(mM) Max Solubility: 10
• Molecular Weight: 416.500 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 416.083 Da
• Monoisotopic Mass: 416.083 Da
• Topological Polar Surface Area: 91.900 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 855.000
• 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