WAY-325010 - Moligand™,≥95% , CAS No.670259-16-2

CAS: 670259-16-2 Cat. No.: W417069 Formule: C₂₃H₁₅FN₂O₄S Poids moléculaire: 434.44

GRADE & PURITY Moligand™, ≥95%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

AKS1 inhibitor

Specifications

Spécifications et pureté

Moligand™,≥95%

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Pureté

≥95%

Propriétés du produit

• ALogP: 3.204
• hba_count: 4
• Nombre de HBD: 1
• Liaison rotative: 3

Noms et identifiants

• Sourires canoniques: CN1C2=C3C(=CC1=O)C4=CC=CC=C4C(=O)C3=C(C=C2)NS(=O)(=O)C5=CC=C(C=C5)F
• IUPAC Name: 4-fluoro-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: BTEJGTMVORRRKC-UHFFFAOYSA-N
• INCHI: 1S/C23H15FN2O4S/c1-26-19-11-10-18(25-31(29,30)14-8-6-13(24)7-9-14)22-21(19)17(12-20(26)27)15-4-2-3-5-16(15)23(22)28/h2-12,25H,1H3
• Isomères SMILES: CN1C2=C3C(=CC1=O)C4=CC=CC=C4C(=O)C3=C(C=C2)NS(=O)(=O)C5=CC=C(C=C5)F
• Poids moléculaire: 434.44

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Anthracenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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 Fluorobenzenes Organosulfonamides Aryl fluorides Heteroaromatic compounds Aminosulfonyl compounds Vinylogous amides Lactams Azacyclic compounds Organofluorides 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 - Fluorobenzene - Halobenzene - Pyridinone - Organosulfonic acid amide - Aryl fluoride - Pyridine - Aryl halide - Monocyclic benzene moiety - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Heteroaromatic compound - Vinylogous amide - Aminosulfonyl compound - Lactam - Ketone - Azacycle - Organoheterocyclic compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen 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

Mécanismes d'action

Propriétés chimiques et physiques

• DMSO (mM) Solubilité maximale: 10
• Poids moléculaire: 434.400 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 434.074 Da
• Monoisotopic Mass: 434.074 Da
• Topological Polar Surface Area: 91.900 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 890.000
• 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