WIKI4 - ≥98%(HPLC) , CAS No.838818-26-1

CAS: 838818-26-1 Cat. No.: W287593 Fórmula: C₂₉H₂₃N₅O₃S Peso molecular: 521.59 PubChem CID: 2984337

GRADE & PURITY ≥98%(HPLC)

Synonyms

2-[3-[[4-(4-Methoxyphenyl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]propyl]-1H-benz[de]isoquinoline-1,3(2H)-dione | 2-(3-((4-(4-methoxyphenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)thio)propyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione | 2-[3-[[4-(4-Metho

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

2-[3-[[4-(4-Methoxyphenyl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]propyl]-1H-benz[de]isoquinoline-1,3(2H)-dione | 2-(3-((4-(4-methoxyphenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)thio)propyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione | 2-[3-[[4-(4-Metho

Especificações e pureza

≥98%(HPLC)

Mecanismos bioquímicos e fisiológicos

Inhibitor of Wnt/β-catenin signaling (EC50~ 75 nM). Inhibits auto-ADP-ribosylation of tankyrase 2 (TNKS2) (IC50~15 nM); prevents the ubiquitination and degradation of axin.

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%(HPLC)

Nomes e identificadores

Pubchem Sid

504762265

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504762265

Sorrisos canónicos

COC1=CC=C(C=C1)N2C(=NN=C2SCCCN3C(=O)C4=CC=CC5=C4C(=CC=C5)C3=O)C6=CC=NC=C6

IUPAC Name

2-[3-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione

InChIKey

RNUXIZKXJOGYQP-UHFFFAOYSA-N

INCHI

1S/C29H23N5O3S/c1-37-22-11-9-21(10-12-22)34-26(20-13-15-30-16-14-20)31-32-29(34)38-18-4-17-33-27(35)23-7-2-5-19-6-3-8-24(25(19)23)28(33)36/h2-3,5-16H,4,17-18H2,1H3

SMILES isoméricas

COC1=CC=C(C=C1)N2C(=NN=C2SCCCN3C(=O)C4=CC=CC5=C4C(=CC=C5)C3=O)C6=CC=NC=C6

WGK Alemanha

3

PubChem CID

2984337

Peso molecular

521.59

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Isoquinolines and derivatives
      • Subclass Isoquinolones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Isoquinolines and derivatives
• Subclass: Isoquinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinolones and derivatives
• Alternative Parents: Pyridyl-1,2,4-triazoles Phenyl-1,2,4-triazoles Naphthalenes Methoxyanilines Phenoxy compounds Anisoles Methoxybenzenes Alkyl aryl ethers Alkylarylthioethers N-substituted carboxylic acid imides Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinolone - Phenyltriazole - Phenyl-1,2,4-triazole - Pyridyltriazole - Pyridyl-1,2,4-triazole - Naphthalene - Methoxyaniline - Phenoxy compound - Aryl thioether - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Alkylarylthioether - Monocyclic benzene moiety - Carboxylic acid imide, n-substituted - Pyridine - Benzenoid - 1,2,4-triazole - Triazole - Azole - Heteroaromatic compound - Carboxylic acid imide - Thioether - Azacycle - Sulfenyl compound - Carboxylic acid derivative - Ether - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic oxide - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Organosulfur compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety.
• 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)

PARP1 Tclin Poly [ADP-ribose] polymerase-1 (6206 Activities)

Discover Target: PARP1

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

PARP2 Tclin Poly [ADP-ribose] polymerase 2 (1185 Activities)

Discover Target: PARP2

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

TNKS Tchem Tankyrase-1 (1241 Activities)

Discover Target: TNKS

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

TNKS2 Tchem Tankyrase-2 (1531 Activities)

Discover Target: TNKS2

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

Alvos associados (não humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solvent:DMSO, Max Conc. mg/mL: 5.22, Max Conc. mM: 10
• Peso molecular: 521.600 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 521.152 Da
• Monoisotopic Mass: 521.152 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 803.000
• 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