ML 239 - ≥98%以上(HPLC) , CAS No.1378872-36-6

CAS: 1378872-36-6 Cat. No.: M288626 分子式: C₁₃H₁₀Cl₃N₃O₂ 分子量: 346.6 EC番号: 802-772-1 PubChem CID: 135999136

グレード＆純度 ≥98%(HPLC)

Synonyms

BRD-K01121114-001-03-5 | ML239 | CHEBI:93468 | CID 49843203 | SMR002121604 | ML239, >=98% (HPLC) | 1378872-36-6 | AKOS025293483 | DEV 4 | MLS003442353 | BRD-K01121114-001-01-9 | (E)-N'-((1H-Pyrrol-2-yl)methylene)-2-(2,4,6-trichlorophenoxy)acetohydrazide |

Storage

2～8℃で保存

Shipped In

濡れた氷

概要

アプリケーション

ML239は細胞脂質プロファイリングのプロブレムとして使用されている。

仕様

同義語

BRD-K01121114-001-03-5 | ML239 | CHEBI:93468 | CID 49843203 | SMR002121604 | ML239, >=98% (HPLC) | 1378872-36-6 | AKOS025293483 | DEV 4 | MLS003442353 | BRD-K01121114-001-01-9 | (E)-N'-((1H-Pyrrol-2-yl)methylene)-2-(2,4,6-trichlorophenoxy)acetohydrazide |

仕様と純度

≥98%以上(HPLC)

生化学的・生理学的メカニズム

乳がん幹細胞阻害剤（IC50= 1.16μM）。正常乳腺上皮細胞よりも乳がん幹細胞に対して24倍の選択性を示す。また、in vitroのMDA-MB-231乳がん細胞に対しても細胞毒性を示す。

保管条件

2～8℃で保存

入荷

濡れた氷

純度

≥98%(HPLC)

名前と識別子

パブケム・シド

504773456

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504773456

カノニカル・スマイル

C1=CNC(=C1)C=NNC(=O)COC2=C(C=C(C=C2Cl)Cl)Cl

IUPAC Name

N-[(E)-1H-pyrrol-2-ylmethylideneamino]-2-(2,4,6-trichlorophenoxy)acetamide

InChIKey

NVEDPFICKAIHKD-NGYBGAFCSA-N

INCHI

1S/C13H10Cl3N3O2/c14-8-4-10(15)13(11(16)5-8)21-7-12(20)19-18-6-9-2-1-3-17-9/h1-6,17H,7H2,(H,19,20)/b18-6+

異性体SMILES

C1=CNC(=C1)/C=N/NC(=O)COC2=C(C=C(C=C2Cl)Cl)Cl

WGKドイツ

3

PubChem CID

135999136

分子量

346.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Chlorobenzenes Alkyl aryl ethers Substituted pyrroles Aryl chlorides Heteroaromatic compounds Carboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Carboxylic acid derivative - Azacycle - Ether - Organoheterocyclic compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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: 34.66, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 17.33, Max Conc. mM: 50
• 分子量: 346.600 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 344.984 Da
• Monoisotopic Mass: 344.984 Da
• Topological Polar Surface Area: 66.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 372.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1