WAY-271413 - 10mM in DMSO , CAS No.536731-65-4

CAS: 536731-65-4 Cat. No.: W424583 Fórmula: C₂₀H₁₅N₃O₄S Peso molecular: 393.4158 PubChem CID: 1579446

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

GSK-3β inhibitor

Specifications

Especificaciones y pureza

10mM in DMSO

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

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

Propiedades del producto

ALogP

2.426

Recuento HBD

1

Enlace rotable

5

Nombres e identificadores

Pubchem Sid

528767749

Sonrisas canónicas

COC1=CC=CC(=C1)C2=CSC(=N2)NC(=O)CN3C(=O)C4=CC=CC=C4C3=O

IUPAC Name

2-(1,3-dioxoisoindol-2-yl)-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]acetamide

InChIKey

OLPPQDIVHUSKKX-UHFFFAOYSA-N

INCHI

1S/C20H15N3O4S/c1-27-13-6-4-5-12(9-13)16-11-28-20(21-16)22-17(24)10-23-18(25)14-7-2-3-8-15(14)19(23)26/h2-9,11H,10H2,1H3,(H,21,22,24)

Isómeros SMILES

COC1=CC=CC(=C1)C2=CSC(=N2)NC(=O)CN3C(=O)C4=CC=CC=C4C3=O

PubChem CID

1579446

Peso molecular

393.4158

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Isoindoles and derivatives
      • Subclass Isoindolines
        • Level5 Isoindolones
          • Level6 Phthalimides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Isoindoles and derivatives
• Subclass: Isoindolines
• Intermediate Tree Nodes: Isoindolones
• Direct Parent: Phthalimides
• Alternative Parents: Alpha amino acids and derivatives Isoindoles Phenoxy compounds N-arylamides Methoxybenzenes Anisoles 2,4-disubstituted thiazoles Alkyl aryl ethers N-substituted carboxylic acid imides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalimide - Alpha-amino acid or derivatives - Isoindole - Phenoxy compound - Anisole - Phenol ether - N-arylamide - Methoxybenzene - 2,4-disubstituted 1,3-thiazole - Alkyl aryl ether - Carboxylic acid imide, n-substituted - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Carboxylic acid imide - Azole - Thiazole - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Azacycle - Ether - Organic nitrogen compound - Organonitrogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides.
• 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

Propiedades químicas y físicas

• DMSO (mM) Solubilidad máxima: 10
• Peso molecular: 393.400 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 393.078 Da
• Monoisotopic Mass: 393.078 Da
• Topological Polar Surface Area: 117.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 607.000
• 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