ML 210 - ≥98% , CAS No.1360705-96-9

CAS: 1360705-96-9 Cat. No.: M287158 Fórmula: C₂₂H₂₀Cl₂N₄O₄ Peso molecular: 475.32 Número CE: 802-778-4

GRAU & PUREZA ≥98%

Synonyms

CID 49766530 | ML-210 | BRD-K01877528-001-01-6 | SMR001941104 | HY-100003 | SCHEMBL21965947 | D83838 | CHEBI:92034 | ML210 | ML-210 | BRD7528 | BRD-7528 | BRD-K01877528-001-04-0 | BDBM50547193 | EX-A3516 | (4-(bis(4-chlorophenyl)methyl)piperazin-1-yl)(5-m

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Especificações

Sinónimos

CID 49766530 | ML-210 | BRD-K01877528-001-01-6 | SMR001941104 | HY-100003 | SCHEMBL21965947 | D83838 | CHEBI:92034 | ML210 | ML-210 | BRD7528 | BRD-7528 | BRD-K01877528-001-04-0 | BDBM50547193 | EX-A3516 | (4-(bis(4-chlorophenyl)methyl)piperazin-1-yl)(5-m

Especificações e pureza

≥98%

Mecanismos bioquímicos e fisiológicos

Glutathione peroxidase (GPX4) inhibitor. Kills mutant RAS-expressing cell lines (IC50values are 71 and 272 nM for HRAS G12v mutant expressing cell lines BJeLR and BJeH-LT, respectively). Exhibits 4-fold selectivity for HRAS mutant-expressing cell lines. I

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

488201429

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488201429

Sorrisos canónicos

CC1=C(C(=NO1)C(=O)N2CCN(CC2)C(C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl)[N+](=O)[O-]

IUPAC Name

[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone

InChIKey

VIBHJPDPEVVDTB-UHFFFAOYSA-N

INCHI

1S/C22H20Cl2N4O4/c1-14-20(28(30)31)19(25-32-14)22(29)27-12-10-26(11-13-27)21(15-2-6-17(23)7-3-15)16-4-8-18(24)9-5-16/h2-9,21H,10-13H2,1H3

SMILES isoméricas

CC1=C(C(=NO1)C(=O)N2CCN(CC2)C(C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl)[N+](=O)[O-]

WGK Alemanha

3

Peso molecular

475.32

Reaxy-Rn

22334306

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22334306&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: 2-heteroaryl carboxamides Nitroaromatic compounds Aralkylamines Chlorobenzenes N-alkylpiperazines Aryl chlorides Tertiary carboxylic acid amides Isoxazoles Heteroaromatic compounds Trialkylamines Amino acids and derivatives Organic oxoazanium compounds Azacyclic compounds Oxacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylmethane - 2-heteroaryl carboxamide - Nitroaromatic compound - Chlorobenzene - Halobenzene - Aralkylamine - N-alkylpiperazine - Aryl chloride - Aryl halide - 1,4-diazinane - Piperazine - Azole - Heteroaromatic compound - Isoxazole - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Organic nitro compound - C-nitro compound - Tertiary amine - Tertiary aliphatic amine - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxoazanium - Organoheterocyclic compound - Carboxylic acid derivative - Oxacycle - Azacycle - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Amine - Organohalogen compound - Organic oxygen compound - Organochloride - Organopnictogen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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

Alvos associados (humanos)

GPX4 Tchem Phospholipid hydroperoxide glutathione peroxidase (1 Activities)

Discover Target: GPX4

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

HT-1080 (3966 Activities)

Explore this target

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

MCF7 (126967 Activities)

Explore this target

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

MDA-MB-468 (9477 Activities)

Explore this target

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

SK-HEP1 (1155 Activities)

Explore this target

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

U2OS (164939 Activities)

Explore this target

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

WI-38 (2654 Activities)

Explore this target

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

BJ (6930 Activities)

Explore this target

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

HCT-116 (91556 Activities)

Explore this target

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

HeLa (62764 Activities)

Explore this target

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

MDA-MB-231 (73002 Activities)

Explore this target

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

NCI-H522 (44358 Activities)

Explore this target

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

Alvos associados (não humanos)

MEF (1005 Activities)

Explore this target

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solvent:DMSO, Max Conc. mg/mL: 23.77, Max Conc. mM: 50
• Peso molecular: 475.300 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 474.086 Da
• Monoisotopic Mass: 474.086 Da
• Topological Polar Surface Area: 95.400 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 635.000
• 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

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1360705-96-9, the molecular formula is C??H??Cl?N?O?, and the molecular weight is 475.32 g/mol. InChIKey VIBHJPDPEVVDTB-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.