NQ 301 - 10mM in DMSO , CAS No.130089-98-4

CAS: 130089-98-4 Cat. No.: N421173 Formula: C₁₈H₁₂ClNO₃ Peso molecolare: 325.75 Numero EC: 110-108-0

GRADE & PURITY 10mM in DMSO

Synonyms

2-Chloro-3-(4-acetophenyl)-amino-1,4-naphthoquinone； 2-[(4-Acetylphenyl)amino]-3-chloro-1,4-naphthalenedione； Compound 211

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Sinonimi

2-Chloro-3-(4-acetophenyl)-amino-1,4-naphthoquinone； 2-[(4-Acetylphenyl)amino]-3-chloro-1,4-naphthalenedione； Compound 211

Specifiche e purezza

10mM in DMSO

Meccanismi biochimici e fisiologici

Selective CD45 inhibitor (IC50= 200 nM). Exhibits >200-fold selectivity for CD45 over six related protein tyrosine phosphatases. Increases phosphorylation of Lck in Jurkat cells and reduces T cell receptor signaling in acitvated splenocytesin vitro. Bloc

Condizioni di conservazione di stoccaggio

Store at -80°C

Spedito in

Dry ice packs + Cold packs

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Nomi e identificatori

Pubchem Sid

528766307

Sorrisi canonici

CC(=O)C1=CC=C(C=C1)NC2=C(C(=O)C3=CC=CC=C3C2=O)Cl

IUPAC Name

2-(4-acetylanilino)-3-chloronaphthalene-1,4-dione

InChIKey

LSQZKIQSQHZVQS-UHFFFAOYSA-N

INCHI

1S/C18H12ClNO3/c1-10(21)11-6-8-12(9-7-11)20-16-15(19)17(22)13-4-2-3-5-14(13)18(16)23/h2-9,20H,1H3

Isomeri SMILES

CC(=O)C1=CC=C(C=C1)NC2=C(C(=O)C3=CC=CC=C3C2=O)Cl

Peso molecolare

325.75

Reaxy-Rn

9145649

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9145649&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Naphthoquinones Acetophenones Aniline and substituted anilines Aryl alkyl ketones Benzoyl derivatives Quinones Secondary alkylarylamines Vinylogous amides Vinylogous halides Alpha-chloroketones Enamines Chloroalkenes Vinyl chlorides Organochlorides Organic oxides Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Alkyl-phenylketone - Naphthoquinone - Naphthalene - Acetophenone - Benzoyl - Quinone - Aryl alkyl ketone - Aniline or substituted anilines - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Benzenoid - Alpha-haloketone - Vinylogous amide - Vinylogous halide - Alpha-chloroketone - Chloroalkene - Haloalkene - Enamine - Vinyl halide - Secondary amine - Vinyl chloride - Organohalogen compound - Organic nitrogen compound - Organochloride - Organonitrogen compound - Amine - Organic oxide - Organopnictogen compound - Hydrocarbon derivative - Aromatic homopolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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

Obiettivi associati (umani)

PTPN6 Tchem Protein-tyrosine phosphatase 1C (687 Activities)

Discover Target: PTPN6

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

MOLT-3 (638 Activities)

Explore this target

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

MRC5 (9203 Activities)

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

A549 (127892 Activities)

Explore this target

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Peso molecolare: 325.700 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 325.051 Da
• Monoisotopic Mass: 325.051 Da
• Topological Polar Surface Area: 63.200 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 561.000
• 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