JTE 907 - ≥99%(HPLC) , CAS No.282089-49-0

CAS: 282089-49-0 Cat. No.: J287409 分子式: C₂₄H₂₆N₂O₆ 分子量: 438.48 EC番号: 683-684-9

グレード＆純度 ≥99%(HPLC)

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

仕様

仕様と純度

≥99%(HPLC)

生化学的・生理学的メカニズム

Highly selective cannabinoid CB2receptor inverse agonist. Binds with high affinity to rat, mouse and human CB2receptors (Kivalues are 0.38, 1.55 and 35.9 nM respectively). Produces anti-inflammatory effectsin vivo.

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

MODULATOR

純度

≥99%(HPLC)

名前と識別子

パブケム・シド

508810596

カノニカル・スマイル

CCCCCOC1=C(C=CC2=C1NC(=O)C(=C2)C(=O)NCC3=CC4=C(C=C3)OCO4)OC

IUPAC Name

N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carboxamide

InChIKey

GRAJFFFXJYFVOC-UHFFFAOYSA-N

INCHI

1S/C24H26N2O6/c1-3-4-5-10-30-22-19(29-2)9-7-16-12-17(24(28)26-21(16)22)23(27)25-13-15-6-8-18-20(11-15)32-14-31-18/h6-9,11-12H,3-5,10,13-14H2,1-2H3,(H,25,27)(H,26,28)

異性体SMILES

CCCCCOC1=C(C=CC2=C1NC(=O)C(=C2)C(=O)NCC3=CC4=C(C=C3)OCO4)OC

分子量

438.48

Reaxy-Rn

10214503

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10214503&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Quinolines and derivatives
      • Subclass Quinoline carboxamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Quinolines and derivatives
• Subclass: Quinoline carboxamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinoline-3-carboxamides
• Alternative Parents: Hydroquinolones Hydroquinolines Pyridinecarboxylic acids and derivatives Benzodioxoles Anisoles Alkyl aryl ethers Pyridinones Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Lactams Azacyclic compounds Oxacyclic compounds Acetals Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline-3-carboxamide - Dihydroquinolone - Dihydroquinoline - Benzodioxole - Pyridine carboxylic acid or derivatives - Anisole - Alkyl aryl ether - Pyridinone - Pyridine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Secondary carboxylic acid amide - Carboxamide group - Lactam - Azacycle - Oxacycle - Acetal - Carboxylic acid derivative - Ether - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as quinoline-3-carboxamides. These are quinolines in which the quinoline ring system is substituted by one carboxamide group at the 3-position.
• 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）

CNR2 Tchem Cannabinoid receptor 2 (6 Activities)

Discover Target: CNR2

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

CNR1 Tclin Cannabinoid CB1 receptor (20913 Activities)

Discover Target: CNR1

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

CNR2 Tchem Cannabinoid CB2 receptor (16942 Activities)

Discover Target: CNR2

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

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

CNR2 Tchem Cannabinoid receptor (238 Activities)

Discover Target: CNR2

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）

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Solvent:DMSO, Max Conc. mg/mL: 43.85, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 4.38, Max Conc. mM: 10
• 分子量: 438.500 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 438.179 Da
• Monoisotopic Mass: 438.179 Da
• Topological Polar Surface Area: 95.100 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 698.000
• 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