WAY-351783 - ≥98% , CAS No.460994-47-2

CAS: 460994-47-2 Cat. No.: W418146 Fórmula: C₂₁H₂₁ClN₄O₃S Peso molecular: 444.93444 PubChem CID: 1448335

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

creatin kinase inhibitors

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Propiedades del producto

ALogP

2.026

Recuento HBD

1

Enlace rotable

6

Nombres e identificadores

Pubchem Sid

504760492

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504760492

Sonrisas canónicas

CC(=O)C1=CC2=C(C=C1NS(=O)(=O)C3=CC=CC=C3Br)OCO2

IUPAC Name

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-bromobenzenesulfonamide

InChIKey

NFOIEEPIYDXZNN-UHFFFAOYSA-N

INCHI

1S/C15H12BrNO5S/c1-9(18)10-6-13-14(22-8-21-13)7-12(10)17-23(19,20)15-5-3-2-4-11(15)16/h2-7,17H,8H2,1H3

Isómeros SMILES

CC(=O)C1=CC2=C(C=C1NS(=O)(=O)C3=CC=CC=C3Br)OCO2

PubChem CID

1448335

Peso molecular

444.93444

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Sulfanilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfanilides
• Alternative Parents: Benzenesulfonamides Acetophenones Benzenesulfonyl compounds Benzodioxoles Aryl alkyl ketones Bromobenzenes Aryl bromides Organosulfonamides Vinylogous amides Aminosulfonyl compounds Acetals Oxacyclic compounds Organobromides Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenesulfonamide - Sulfanilide - Acetophenone - Benzenesulfonyl group - Benzodioxole - Aryl alkyl ketone - Aryl ketone - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Organosulfonic acid amide - Vinylogous amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Ketone - Organoheterocyclic compound - Oxacycle - Acetal - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Objetivos asociados (humanos)

KLK7 Tchem Kallikrein 7 (657 Activities)

Discover Target: KLK7

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

GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

Discover Target: GLP1R

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

HEK293 (82097 Activities)

Explore this target

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

GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

Discover Target: GNAS

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

POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

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

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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

Mecanismos de acción

Propiedades químicas y físicas

• DMSO (mM) Solubilidad máxima: 10
• Peso molecular: 398.200 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 396.962 Da
• Monoisotopic Mass: 396.962 Da
• Topological Polar Surface Area: 90.100 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 549.000
• 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