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

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

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Panoramica

creatin kinase inhibitors

Specifications

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥98%

Proprietà del prodotto

• ALogP: 2.026
• Conteggio HBD: 1
• Legame rotabile: 6

Nomi e identificatori

• Pubchem Sid: 504760492
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760492
• Sorrisi canonici: 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
• Isomeri SMILES: CC(=O)C1=CC2=C(C=C1NS(=O)(=O)C3=CC=CC=C3Br)OCO2
• PubChem CID: 1448335
• Peso molecolare: 444.93444

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Descrizione: 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

Obiettivi associati (umani)

KLK7 Tchem Kallikrein 7 (657 Activities)

Discover Target: KLK7

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

Discover Target: GLP1R

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HEK293 (82097 Activities)

Explore this target

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

Discover Target: GNAS

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POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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Meccanismi d'azione

Proprietà chimiche e fisiche

• DMSO (mM) Solubilità massima: 10
• Peso molecolare: 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