PE859 - ≥98% , CAS No.1402727-29-0

CAS: 1402727-29-0 Cat. No.: P413005 分子式: C₂₈H₂₄N₄O₂ 分子量: 448.52 PubChem CID: 66571561

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Information

PE859 is a potent inhibitor of both tau and Aβ aggregation with IC50 of 0.66 μM and 1.2 μM, respectively.

Specifications

仕様と純度

≥98%

生化学的・生理学的メカニズム

PE859 is a potent inhibitor of both tau and Aβ aggregation with IC50 of 0.66 μM and 1.2 μM, respectively.

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

アクションタイプ

INHIBITOR

純度

≥98%

名前と識別子

• パブケム・シド: 528766567
• カノニカル・スマイル: COC1=C(C=CC(=C1)OCC2=CC=CC=N2)C=CC3=CC(=NN3)C=CC4=CC5=C(C=C4)C=CN5
• IUPAC Name: 6-[(E)-2-[5-[(E)-2-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-pyrazol-3-yl]ethenyl]-1H-indole
• InChIKey: AMBZHNVCLPHAKA-NSJFVGFPSA-N
• INCHI: 1S/C28H24N4O2/c1-33-28-18-26(34-19-25-4-2-3-14-29-25)12-9-22(28)8-11-24-17-23(31-32-24)10-6-20-5-7-21-13-15-30-27(21)16-20/h2-18,30H,19H2,1H3,(H,31,32)/b10-6+,11-8+
• 異性体SMILES: COC1=C(C=CC(=C1)OCC2=CC=CC=N2)/C=C/C3=CC(=NN3)/C=C/C4=CC5=C(C=C4)C=CN5
• PubChem CID: 66571561
• 分子量: 448.52

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles
• Alternative Parents: Styrenes Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Pyridines and derivatives Pyrroles Pyrazoles Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Phenoxy compound - Anisole - Methoxybenzene - Styrene - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Pyridine - Azole - Heteroaromatic compound - Pyrrole - Pyrazole - Azacycle - Ether - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
• 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

関連ターゲット（人間）

MAPT Tclin Microtubule-associated protein tau (1 Activities)

Discover Target: MAPT

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

APP Tclin Amyloid-beta A4 protein (8510 Activities)

Discover Target: APP

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

関連ターゲット（非人間）

Mus musculus (284745 Activities)

Explore this target

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

作用メカニズム

化学的性質と物理的性質

• 分子量: 448.500 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 448.19 Da
• Monoisotopic Mass: 448.19 Da
• Topological Polar Surface Area: 75.800 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 685.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1