WAY-313201 - ≥98% , CAS No.571904-77-3

CAS: 571904-77-3 Cat. No.: W418061 Fórmula: C₁₈H₁₄FN₃O₂S Peso molecular: 355.39 PubChem CID: 1073186

GRAU & PUREZA ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

selective GSK-3b inhibitors

Especificações

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥98%

Propriedades do produto

ALogP

1.964

Contagem HBD

1

Ligação rotativa

3

Nomes e identificadores

Pubchem Sid

504760374

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504760374

Sorrisos canónicos

C1CN(C2=CC=CC=C21)C(=O)CSC3=NN=C(O3)C4=CC=CC=C4F

IUPAC Name

1-(2,3-dihydroindol-1-yl)-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

InChIKey

BZBQZCZKATXAJK-UHFFFAOYSA-N

INCHI

1S/C18H14FN3O2S/c19-14-7-3-2-6-13(14)17-20-21-18(24-17)25-11-16(23)22-10-9-12-5-1-4-8-15(12)22/h1-8H,9-11H2

SMILES isoméricas

C1CN(C2=CC=CC=C21)C(=O)CSC3=NN=C(O3)C4=CC=CC=C4F

PubChem CID

1073186

Peso molecular

355.39

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Indoles and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Indoles and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles and derivatives
• Alternative Parents: Fluorobenzenes Alkylarylthioethers Aryl fluorides Tertiary carboxylic acid amides Heteroaromatic compounds 1,3,4-oxadiazoles Sulfenyl compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole or derivatives - Aryl thioether - Fluorobenzene - Alkylarylthioether - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - 1,3,4-oxadiazole - Azole - Heteroaromatic compound - Tertiary carboxylic acid amide - Oxadiazole - Carboxamide group - Oxacycle - Carboxylic acid derivative - Azacycle - Sulfenyl compound - Thioether - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.
• 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

Alvos associados (humanos)

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

ATXN2 Tbio Ataxin-2 (54410 Activities)

Discover Target: ATXN2

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

Alvos associados (não humanos)

ampC Beta-lactamase AmpC (62480 Activities)

Discover Target: ampC

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

Mapt Microtubule-associated protein tau (6 Activities)

Discover Target: Mapt

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

Mecanismos de ação

Propriedades químicas e físicas

• DMSO (mM) Solubilidade máxima: 10
• Peso molecular: 355.400 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 355.079 Da
• Monoisotopic Mass: 355.079 Da
• Topological Polar Surface Area: 84.500 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 483.000
• 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