JCP174 - ≥98% , CAS No.126062-19-9

CAS: 126062-19-9 Cat. No.: J412955 分子式: C₁₂H₁₂ClNO₃ 分子量: 253.68

グレード＆純度 ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Information

JCP174 is a depalmitoylase inhibitor that enhances Toxoplasma host-cell invasion by targeting TgPPT1.

仕様

仕様と純度

≥98%

生化学的・生理学的メカニズム

JCP174 is a depalmitoylase inhibitor that enhances Toxoplasma host-cell invasion by targeting TgPPT1.

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

528764976

カノニカル・スマイル

CCCOC1=C(C2=C(C=C(C=C2)N)C(=O)O1)Cl

IUPAC Name

7-amino-4-chloro-3-propoxyisochromen-1-one

InChIKey

MDOWUFTZOHGGHU-UHFFFAOYSA-N

INCHI

1S/C12H12ClNO3/c1-2-5-16-12-10(13)8-4-3-7(14)6-9(8)11(15)17-12/h3-4,6H,2,5,14H2,1H3

異性体SMILES

CCCOC1=C(C2=C(C=C(C=C2)N)C(=O)O1)Cl

分子量

253.68

Reaxy-Rn

7208782

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7208782&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 分類 Isocoumarins and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 分類: Isocoumarins and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Isocoumarins and derivatives
• Alternative Parents: 2-benzopyrans Pyranones and derivatives Alkyl aryl ethers Benzenoids Aryl chlorides Heteroaromatic compounds Lactones Oxacyclic compounds Primary amines Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isocoumarin - Benzopyran - 2-benzopyran - Alkyl aryl ether - Pyranone - Aryl chloride - Aryl halide - Benzenoid - Pyran - Heteroaromatic compound - Lactone - Ether - Oxacycle - Organoheterocyclic compound - Organochloride - Organohalogen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Primary amine - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as isocoumarins and derivatives. These are polycyclic compounds containing an isochromane which bears a ketone at the carbon 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

関連ターゲット（人間）

ELANE Tclin Leukocyte elastase (8173 Activities)

Discover Target: ELANE

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: 253.680 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 253.051 Da
• Monoisotopic Mass: 253.051 Da
• Topological Polar Surface Area: 61.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 343.000
• 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