YH 239-EE - ≥98%(HPLC) , CAS No.1364488-67-4

CAS: 1364488-67-4 Cat. No.: Y287733 分子式: C₂₅H₂₇Cl₂N₃O₄ 分子量: 504.41 PubChem CID: 56943013

グレード＆純度 ≥98%(HPLC)

Synonyms

Ethyl 3-[2-(tert-butylamino)-1-[N-(4-chlorobenzyl)formamido]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

仕様

同義語

Ethyl 3-[2-(tert-butylamino)-1-[N-(4-chlorobenzyl)formamido]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate

仕様と純度

≥98%(HPLC)

生化学的・生理学的メカニズム

MDM2 inhibitor. Disrupts MDM2-p53 and activates p53 activityin vitro. Prevents mitotic catastrophe and promotes survival of aged muscle stem cells (muSCs). Also inhibits proliferation of AML cellsin vitro.

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。

純度

≥98%(HPLC)

名前と識別子

パブケム・シド

504771495

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504771495

カノニカル・スマイル

CCOC(=O)C1=C(C2=C(N1)C=C(C=C2)Cl)C(C(=O)NC(C)(C)C)N(CC3=CC=C(C=C3)Cl)C=O

IUPAC Name

ethyl 3-[2-(tert-butylamino)-1-[(4-chlorophenyl)methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate

InChIKey

OTUBDDRFPQLPKD-UHFFFAOYSA-N

INCHI

1S/C25H27Cl2N3O4/c1-5-34-24(33)21-20(18-11-10-17(27)12-19(18)28-21)22(23(32)29-25(2,3)4)30(14-31)13-15-6-8-16(26)9-7-15/h6-12,14,22,28H,5,13H2,1-4H3,(H,29,32)

異性体SMILES

CCOC(=O)C1=C(C2=C(N1)C=C(C=C2)Cl)C(C(=O)NC(C)(C)C)N(CC3=CC=C(C=C3)Cl)C=O

PubChem CID

56943013

分子量

504.41

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxylic acids and derivatives
• Alternative Parents: 3-alkylindoles Alpha amino acids and derivatives Pyrrole carboxylic acids and derivatives Chlorobenzenes Substituted pyrroles Aryl chlorides Tertiary carboxylic acid amides Heteroaromatic compounds Secondary carboxylic acid amides Carboxylic acid esters Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid derivative - Alpha-amino acid or derivatives - 3-alkylindole - Indole - Pyrrole-2-carboxylic acid or derivatives - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Tertiary carboxylic acid amide - Pyrrole - Secondary carboxylic acid amide - Carboxylic acid ester - Carboxamide group - Azacycle - Carboxylic acid derivative - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. These are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole.
• 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: Solvent:DMSO, Max Conc. mg/mL: 50.44, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 10.09, Max Conc. mM: 20
• 分子量: 504.400 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 503.138 Da
• Monoisotopic Mass: 503.138 Da
• Topological Polar Surface Area: 91.500 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 723.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1