MKC9989 - Moligand™, ≥98% , CAS No.1338934-20-5

CAS: 1338934-20-5 Cat. No.: M647927 分子式: C₁₇H₂₀O₇ 分子量: 336.34 PubChem CID: 89542001

GRADE & PURITY Moligand™, ≥98%

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

仕様と純度

Moligand™, ≥98%

生化学的・生理学的メカニズム

MKC9989 is a Hydroxy aryl aldehydes ( HAA ) inhibitor and also inhibits IRE1α with an IC 50 of 0.23 to 44 μM.

保管条件

Store at -20°C,Argon charged

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。

等級

Moligand™

アクションタイプ

INHIBITOR

純度

≥98%

名前と識別子

• カノニカル・スマイル: CC1=C(C(=O)OC2=C(C(=C(C=C12)OC)O)C=O)CCOCCOC
• IUPAC Name: 7-hydroxy-6-methoxy-3-[2-(2-methoxyethoxy)ethyl]-4-methyl-2-oxochromene-8-carbaldehyde
• InChIKey: QSVDQIXSUDHAOF-UHFFFAOYSA-N
• INCHI: 1S/C17H20O7/c1-10-11(4-5-23-7-6-21-2)17(20)24-16-12(10)8-14(22-3)15(19)13(16)9-18/h8-9,19H,4-7H2,1-3H3
• 異性体SMILES: CC1=C(C(=O)OC2=C(C(=C(C=C12)OC)O)C=O)CCOCCOC
• PubChem CID: 89542001
• MeSH用語: MKC9989
• 分子量: 336.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 分類 Coumarins and derivatives
      • Subclass Hydroxycoumarins

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 分類: Coumarins and derivatives
• Subclass: Hydroxycoumarins
• Intermediate Tree Nodes: Not available
• Direct Parent: 7-hydroxycoumarins
• Alternative Parents: 1-benzopyrans Anisoles Pyranones and derivatives Phenols Aryl-aldehydes Alkyl aryl ethers Vinylogous acids Heteroaromatic compounds Lactones Oxacyclic compounds Dialkyl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 7-hydroxycoumarin - Benzopyran - 1-benzopyran - Anisole - Phenol ether - Alkyl aryl ether - Aryl-aldehyde - Pyranone - Phenol - Benzenoid - Pyran - Heteroaromatic compound - Vinylogous acid - Lactone - Oxacycle - Dialkyl ether - Ether - Organoheterocyclic compound - Organic oxygen compound - Aldehyde - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton.
• 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

作用メカニズム

化学的性質と物理的性質

• 溶解度: DMSO : ≥ 50 mg/mL (148.66 mM)
• 分子量: 336.300 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 336.121 Da
• Monoisotopic Mass: 336.121 Da
• Topological Polar Surface Area: 91.300 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 487.000
• 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