EO 1428 - ≥98%(HPLC) , CAS No.321351-00-2

CAS: 321351-00-2 Cat. No.: E288287 Fórmula: C₂₀H₁₆BrClN₂O Peso molecular: 415.71

GRADE & PURITY ≥98%(HPLC)

Synonyms

Q27163307 | HMS3266H20 | NCGC00346804-02 | EC-000.2398 | J-018646 | MV2RHJ680O | [4-(2-amino-4-bromoanilino)-2-chlorophenyl]-(2-methylphenyl)methanone | Methanone, (4-((2-amino-4-bromophenyl)amino)-2-chlorophenyl)(2-methylphenyl)- | BRD-K42452249-001-01-7

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

Q27163307 | HMS3266H20 | NCGC00346804-02 | EC-000.2398 | J-018646 | MV2RHJ680O | [4-(2-amino-4-bromoanilino)-2-chlorophenyl]-(2-methylphenyl)methanone | Methanone, (4-((2-amino-4-bromophenyl)amino)-2-chlorophenyl)(2-methylphenyl)- | BRD-K42452249-001-01-7

Especificações e pureza

≥98%(HPLC)

Mecanismos bioquímicos e fisiológicos

Selective inhibitor of p38αand p38β2that displays no activity at p38γ, p38δ, ERK1/2 and JNK1. Inhibits production of inflammatory cytokines including IL-8, TNF-α, IL-6, IL-1βand IL-10 (IC50values are 4, 5, 17, 30 and 74 nM respectively). Displays anti-inf

Condições de armazenamento de armazenamento

Store at 2-8°C

Enviado em

Wet ice

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

Tipo de ação

INHIBITOR

Pureza

≥98%(HPLC)

Nomes e identificadores

• Sorrisos canónicos: CC1=CC=CC=C1C(=O)C2=C(C=C(C=C2)NC3=C(C=C(C=C3)Br)N)Cl
• IUPAC Name: [4-(2-amino-4-bromoanilino)-2-chlorophenyl]-(2-methylphenyl)methanone
• InChIKey: HDCLCHNAEZNGNV-UHFFFAOYSA-N
• INCHI: 1S/C20H16BrClN2O/c1-12-4-2-3-5-15(12)20(25)16-8-7-14(11-17(16)22)24-19-9-6-13(21)10-18(19)23/h2-11,24H,23H2,1H3
• SMILES isoméricas: CC1=CC=CC=C1C(=O)C2=C(C=C(C=C2)NC3=C(C=C(C=C3)Br)N)Cl
• Peso molecular: 415.71
• Reaxy-Rn: 9581597
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9581597&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Aryl-phenylketones Diphenylmethanes Aniline and substituted anilines Benzoyl derivatives Toluenes Bromobenzenes Chlorobenzenes Aryl bromides Aryl chlorides Vinylogous halides Secondary amines Hydrocarbon derivatives Organic oxides Organobromides Organochlorides Organopnictogen compounds Primary amines
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Aryl-phenylketone - Diphenylmethane - Benzoyl - Aniline or substituted anilines - Aryl ketone - Bromobenzene - Toluene - Chlorobenzene - Halobenzene - Aryl bromide - Aryl chloride - Aryl halide - Vinylogous halide - Ketone - Secondary amine - Organochloride - Organobromide - Organohalogen compound - Organooxygen compound - Primary amine - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to 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)

MAPK11 Tchem MAP kinase p38 beta (2785 Activities)

Discover Target: MAPK11

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

MAPK14 Tchem MAP kinase p38 alpha (12866 Activities)

Discover Target: MAPK14

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

MPO Tchem Myeloperoxidase (1002 Activities)

Discover Target: MPO

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

MAPK13 Tchem MAP kinase p38 delta (2605 Activities)

Discover Target: MAPK13

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

MAPK8 Tchem c-Jun N-terminal kinase 1 (5038 Activities)

Discover Target: MAPK8

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

MAPK12 Tchem MAP kinase p38 gamma (2776 Activities)

Discover Target: MAPK12

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

Homo sapiens (32628 Activities)

Explore this target

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

MAPK3 Tchem Mitogen-activated protein kinase; ERK1/ERK2 (651 Activities)

Discover Target: MAPK3

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

MAPK13 Tchem MAP kinase p38 (1586 Activities)

Discover Target: MAPK13

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

Alvos associados (não humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Mus musculus (284745 Activities)

Explore this target

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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: 41.57, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 20.79, Max Conc. mM: 50
• Peso molecular: 415.700 g/mol
• XLogP3: 5.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 414.013 Da
• Monoisotopic Mass: 414.013 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 463.000
• 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

Referências

1. Xiujun Wang, Jian Zhang, Qian Xu, Ming Duan, Chunsheng Zhang, Shenwen Fang.  (2024)  Empirical Relationship among the Parameters in HLD Equation of Block Polyether Water Clarifier.  ACS Omega,      [PMID:38911770] [10.1021/acsomega.4c01730]