GRADE & PURITY ≥98%(HPLC)

Synonyms

4,5-Dihydro-2-[4-(4-methyl-1H-imidazol-4-yl)-1-piperidinyl]-6H-imidazo[4,5,1-ij]quinolin-6-one

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

4, 5-Dihydro-2-[4-(4-methyl-1H-imidazol-4-yl)-1-piperidinyl]-6H-imidazo[4, 5, 1-ij]quinolin-6-one

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

PARP-1 and PARP-2 inhibitor (pIC50values are 8.36 and 7.50 for cell-free recombinant PARP-1 and murine PARP-2 respectively). Displays potent inhibitory activity against human PARP-1 in cell-free and cellular assaysin vitro; reduces myocardial infarct size

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Action Type

INHIBITOR

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: CC1=C(N=CN1)C2CCN(CC2)C3=NC4=CC=CC5=C4N3CCC5=O
• IUPAC Name: 2-[4-(5-methyl-1H-imidazol-4-yl)piperidin-1-yl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-one
• InChIKey: YKJJROIKVYSPDH-UHFFFAOYSA-N
• INCHI: 1S/C19H21N5O/c1-12-17(21-11-20-12)13-5-8-23(9-6-13)19-22-15-4-2-3-14-16(25)7-10-24(19)18(14)15/h2-4,11,13H,5-10H2,1H3,(H,20,21)
• Isomeric SMILES: CC1=C(N=CN1)C2CCN(CC2)C3=NC4=CC=CC5=C4N3CCC5=O
• Molecular Weight: 335.4
• Reaxy-Rn: 25725097
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=25725097&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Quinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinolones and derivatives
• Alternative Parents: Benzimidazoles Dialkylarylamines Aryl alkyl ketones Piperidines N-substituted imidazoles Benzenoids Aminoimidazoles Vinylogous amides Heteroaromatic compounds Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinolone - Benzimidazole - Aryl ketone - Aryl alkyl ketone - Dialkylarylamine - Aminoimidazole - Benzenoid - Piperidine - N-substituted imidazole - Heteroaromatic compound - Vinylogous amide - Azole - Imidazole - Ketone - Azacycle - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinolones and derivatives. These are compounds containing a quinoline moiety which bears a ketone 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

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 3.35, Max Conc. mM: 10; Solvent:ethanol, Max Conc. mg/mL: 16.77, Max Conc. mM: 50
• Molecular Weight: 335.400 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 335.175 Da
• Monoisotopic Mass: 335.175 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 520.000
• 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