ML 210 - ≥98% , CAS No.1360705-96-9

CAS: 1360705-96-9 Cat. No.: M287158 Formula: C₂₂H₂₀Cl₂N₄O₄ Molecular Weight: 475.32 EC Number: 802-778-4

GRADE & PURITY ≥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

Specifications

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

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

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

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488201429
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488201429
• Canonical Smiles: 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
• Isomeric SMILES: 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 Germany: 3
• Molecular Weight: 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
    • Class Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Associated Targets(Human)

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

Associated Targets(non-human)

MEF (1005 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 23.77, Max Conc. mM: 50
• Molecular Weight: 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

References

1. Hanjun Wu, Xiaofang Yang, Huali Zhang, Dajun Shi, Yan Xia, Weijun Zhang, Zhiquan Pan, Dongsheng Wang.  (2020)  Removal of Tetracycline, 2,4-Dichlorophenol, and Glyphosate from Aqueous Solution by Novel Humic Acid-Modified g-C3N4-Supported Hydrotalcite-like Compounds: Kinetics, Isotherm, Thermodynamics, and Reusability Exploration.  JOURNAL OF CHEMICAL AND ENGINEERING DATA,      [PMID:] [10.1021/acs.jced.0c00557]

2. Zhongtang Wang, Zhaoya Huang, Yun Xie, Zhaoyi Tan.  (2019)  Method for determination of Pu isotopes in soil and sediment samples by inductively coupled plasma mass spectrometry after simple chemical separation using TK200 resin.  ANALYTICA CHIMICA ACTA,      [PMID:31655640] [10.1016/j.aca.2019.08.063]

3. Shuxuan Wu, Yu Yang, Xu Han, Sheng Deng, Jiayu Kang, Beidou Xi, Yonghai Jiang.  (2024)  Pilot-scale experimental study on the enhanced natural attenuation of complex organic contaminants based on the recharge of electron acceptors.  WATER RESEARCH,      [PMID:39509769] [10.1016/j.watres.2024.122731]

4. Xinqi Xu, Jinchang Zhong, Bingmei Su, Lian Xu, Xiaokun Hong, Juan Lin.  (2024)  Single-cell enzymatic cascade synthesis of testolactone enabled by engineering of polycyclic ketone monooxygenase and multi-gene expression fine-tuning.  INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES,      [PMID:38897507] [10.1016/j.ijbiomac.2024.133229]