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

CAS: 1378872-36-6 Cat. No.: M288626 분자식: C₁₃H₁₀Cl₃N₃O₂ 분자량: 346.6 EC 번호: 802-772-1 PubChem CID: 135999136

등급 & 순도 ≥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

Store at 2-8°C

Shipped In

Wet ice

개요

Application

ML239 has been used as a proble in cellular lipid profiling.

사양

동의어

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 |

사양 및 순도

≥98%(HPLC)

생화학 및 생리적 메커니즘

Breast cancer stem cell inhibitor (IC50= 1.16μM). Exhibits 24-fold selectivity for breast cancer stem cells over normal mammary epithelial cells. Also cytotoxic towards MDA-MB-231 breast cancer cellsin vitro.ML239 decreases the saturated and monounsaturat

보관 조건

Store at 2-8°C

배송

Wet ice

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순수함

≥98%(HPLC)

이름과 식별자

Pubchem Sid

504773456

Pubchem Sid Url

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

정식 스마일

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+

이성체 SMILES

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

WGK 독일

3

PubChem CID

135999136

분자량

346.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Solvent:DMSO, Max Conc. mg/mL: 34.66, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 17.33, Max Conc. mM: 50
• 분자량: 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