B2 - ≥98%(HPLC) , CAS No.115687-05-3

CAS: 115687-05-3 Cat. No.: B288906 Molecular Weight: 396.83 EC Number: 634-212-5

GRADE & PURITY ≥98%(HPLC)

Synonyms

NCGC00186018-01 | E77878 | Tox21_500619 | CPNQ, >=98% (HPLC), solid | CPNQ | BS-52744 | AKOS000424462 | SDCCGSBI-0046858.P002 | CHEBI:125473 | B2 | Oprea1_532455 | Q27216092 | (4-chlorophenyl)(4-(8-nitroquinolin-5-yl)piperazin-1-yl)methanone | CBMicro_046

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

NCGC00186018-01 | E77878 | Tox21_500619 | CPNQ, >=98% (HPLC), solid | CPNQ | BS-52744 | AKOS000424462 | SDCCGSBI-0046858.P002 | CHEBI:125473 | B2 | Oprea1_532455 | Q27216092 | (4-chlorophenyl)(4-(8-nitroquinolin-5-yl)piperazin-1-yl)methanone | CBMicro_046

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Misfolded proteins accumulate in many neurodegenerative diseases, including huntingtin in Huntington′s disease and alpha-synuclein in Parkinson′s disease. The disease-causing proteins can take various conformations and are prone to aggregate and form larg

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

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

Action Type

INHIBITOR

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488194644
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194644
• Canonical Smiles: C1CN(CCN1C2=C3C=CC=NC3=C(C=C2)[N+](=O)[O-])C(=O)C4=CC=C(C=C4)Cl
• IUPAC Name: (4-chlorophenyl)-[4-(8-nitroquinolin-5-yl)piperazin-1-yl]methanone
• InChIKey: KLNPVNZJCWIQSK-UHFFFAOYSA-N
• INCHI: 1S/C20H17ClN4O3/c21-15-5-3-14(4-6-15)20(26)24-12-10-23(11-13-24)17-7-8-18(25(27)28)19-16(17)2-1-9-22-19/h1-9H,10-13H2
• Isomeric SMILES: C1CN(CCN1C2=C3C=CC=NC3=C(C=C2)[N+](=O)[O-])C(=O)C4=CC=C(C=C4)Cl
• Molecular Weight: 396.83
• Reaxy-Rn: 13062388
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13062388&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: Aminoquinolines and derivatives 4-halobenzoic acids and derivatives Benzamides Nitroaromatic compounds Dialkylarylamines Benzoyl derivatives Chlorobenzenes Pyridines and derivatives Aryl chlorides Tertiary carboxylic acid amides Heteroaromatic compounds Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Aminoquinoline - Quinoline - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Nitroaromatic compound - Benzoyl - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Chlorobenzene - Halobenzene - Pyridine - Benzenoid - Aryl halide - Aryl chloride - Monocyclic benzene moiety - Tertiary carboxylic acid amide - Heteroaromatic compound - Amino acid or derivatives - Organic nitro compound - Carboxamide group - C-nitro compound - Tertiary amine - Allyl-type 1,3-dipolar organic compound - Azacycle - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Amine - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl 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

Associated Targets(Human)

ARSA Tbio Cerebroside-sulfatase (655 Activities)

Discover Target: ARSA

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

MTOR Tclin Serine/threonine-protein kinase mTOR (13850 Activities)

Discover Target: MTOR

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HEK293 (82097 Activities)

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FEN1 Tchem Flap endonuclease 1 (12055 Activities)

Discover Target: FEN1

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

SIRT3 Tchem NAD-dependent deacetylase sirtuin 3 (1285 Activities)

Discover Target: SIRT3

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

SIRT2 Tchem NAD-dependent deacetylase sirtuin 2 (3979 Activities)

Discover Target: SIRT2

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

SIRT1 Tchem NAD-dependent deacetylase sirtuin 1 (3505 Activities)

Discover Target: SIRT1

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

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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

RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)

Discover Target: RAB9A

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

ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

Discover Target: ATAD5

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Associated Targets(non-human)

Saccharomyces cerevisiae (19171 Activities)

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pfk 6-phospho-1-fructokinase (7870 Activities)

Discover Target: pfk

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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

Discover Target: Txnrd1

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Midbrain (181 Activities)

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Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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: 39.68, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 3.97, Max Conc. mM: 10
• Sensitivity: light & Moisture & air sensitive
• Molecular Weight: 396.800 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 396.099 Da
• Monoisotopic Mass: 396.099 Da
• Topological Polar Surface Area: 82.300 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 570.000
• 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. Naymul Karim, Mohammad Rezaul Islam Shishir, Tao Bao, Wei Chen.  (2021)  Effect of cold plasma pretreated hot-air drying on the physicochemical characteristics, nutritional values and antioxidant activity of shiitake mushroom.  JOURNAL OF THE SCIENCE OF FOOD AND AGRICULTURE,  101  (15): (6271-6280).  [PMID:33949697] [10.1002/jsfa.11296]

2. Xi-Tian Peng, Tao Liu, Shu-Xian Ji, Yu-Qi Feng.  (2013)  Preparation of a novel carboxyl stationary phase by “thiol-ene” click chemistry for hydrophilic interaction chromatography.  JOURNAL OF SEPARATION SCIENCE,  36  (16): (2571-2577).  [PMID:23749722] [10.1002/jssc.201300150]