PJ34 HCl - ≥97% , CAS No.344458-15-7

CAS: 344458-15-7 Cat. No.: P129886 Molecular Weight: 331.8

GRADE & PURITY ≥97%

Synonyms

A874967 | AS-72775 | HY-13688 | n-(6-oxo-5,6-dihydro-phenanthridin-2-yl)-n,n-dimethylacetamide hydrochloride | AKOS006340934 | CCG-267823 | N~2~,N~2~-Dimethyl-N-(6-oxo-5,6-dihydrophenanthridin-2-yl)glycinamide--hydrogen chloride (1/1) | EINECS 230-308-2 |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

PJ34 HCl is the hydrochloride salt of PJ34, which is a PARP inhibitor with EC50 of 20 nM and is equally potent to PARP1/2.

Specifications

Synonyms

A874967 | AS-72775 | HY-13688 | n-(6-oxo-5, 6-dihydro-phenanthridin-2-yl)-n, n-dimethylacetamide hydrochloride | AKOS006340934 | CCG-267823 | N~2~, N~2~-Dimethyl-N-(6-oxo-5, 6-dihydrophenanthridin-2-yl)glycinamide--hydrogen chloride (1/1) | EINECS 230-308-2 |

Specifications & Purity

≥97%

Biochemical and Physiological Mechanisms

PARP Inhibitor VIII, PJ34 is a cell-permeable, water-soluble phenanthridinone derivative which inhibits of poly(ADP-ribose) polymerase (PARP; EC50 = 20 nM). It is believed to be up to 10, 000 times more potent than 3-aminobenzamide which has an EC = 200 μM

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.

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CN(C)CC(=O)NC1=CC2=C(C=C1)NC(=O)C3=CC=CC=C32.Cl
• IUPAC Name: 2-(dimethylamino)-N-(6-oxo-5H-phenanthridin-2-yl)acetamide;hydrochloride
• InChIKey: RURAZZMDMNRXMI-UHFFFAOYSA-N
• INCHI: 1S/C17H17N3O2.ClH/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15;/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22);1H
• Isomeric SMILES: CN(C)CC(=O)NC1=CC2=C(C=C1)NC(=O)C3=CC=CC=C32.Cl
• WGK Germany: 3
• Molecular Weight: 331.8
• Reaxy-Rn: 9964965
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9964965&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Benzoquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Benzoquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenanthridines and derivatives
• Alternative Parents: Alpha amino acid amides Hydroquinolones Isoquinolones and derivatives Hydroquinolines N-arylamides Pyridinones Benzenoids Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Lactams Azacyclic compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds Organic anions
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenanthridine - Alpha-amino acid amide - Isoquinolone - Dihydroquinolone - Alpha-amino acid or derivatives - Dihydroquinoline - Isoquinoline - N-arylamide - Pyridinone - Pyridine - Benzenoid - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Lactam - Carboxamide group - Amino acid or derivatives - Carboxylic acid derivative - Azacycle - Hydrochloride - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Amine - Organooxygen compound - Organonitrogen compound - Organic anion - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenanthridines and derivatives. These are polycyclic compounds containing a phenanthridine moiety, which is a tricyclic system with two benzene rings joined by a pyridine forming a non-linear skeleton. Hydrogenated derivatives are also included.
• 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)

HEK293 (82097 Activities)

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Associated Targets(non-human)

Pseudomonas aeruginosa (123386 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Staphylococcus aureus (210822 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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N Nucleoprotein (4 Activities)

Discover Target: N

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SARS-CoV-2 (38078 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO 66 mg/mL Water 66 mg/mL Ethanol
• Molecular Weight: 331.800 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 331.109 Da
• Monoisotopic Mass: 331.109 Da
• Topological Polar Surface Area: 61.400 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 438.000
• 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: 2

XLogP3