GRADE & PURITY ≥97%

Synonyms

VS-08666 | Naphthalhydroxamic acid | A839302 | H1040 | NSC 108691 | 1H-Benz[de]isoquinoline-1, 2-hydroxy- | BBL028101 | Naphthalimide, N-hydroxy- | N-Hydroxynaphthalimide | Milrinone lactate in 5% dextrose in plastic container | SR-01000400058 | UNII-DZG9

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

VS-08666 | Naphthalhydroxamic acid | A839302 | H1040 | NSC 108691 | 1H-Benz[de]isoquinoline-1, 2-hydroxy- | BBL028101 | Naphthalimide, N-hydroxy- | N-Hydroxynaphthalimide | Milrinone lactate in 5% dextrose in plastic container | SR-01000400058 | UNII-DZG9

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488186078
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186078
• Canonical Smiles: C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)O
• IUPAC Name: 2-hydroxybenzo[de]isoquinoline-1,3-dione
• InChIKey: KTWCUGUUDHJVIH-UHFFFAOYSA-N
• INCHI: 1S/C12H7NO3/c14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(15)13(11)16/h1-6,16H
• Isomeric SMILES: C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)O
• Molecular Weight: 213.19
• Reaxy-Rn: 178595
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=178595&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoquinolines and derivatives
      • Subclass Isoquinolones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoquinolines and derivatives
• Subclass: Isoquinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinolones and derivatives
• Alternative Parents: Naphthalenes Pyridinones Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinolone - Naphthalene - Pyridinone - Pyridine - Benzenoid - Heteroaromatic compound - Lactam - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety.
• 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)

FEN1 Tchem Flap endonuclease 1 (1 Activities)

Discover Target: FEN1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

A498 (42825 Activities)

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ACHN (49357 Activities)

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CAKI-1 (44928 Activities)

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CCRF-CEM (65223 Activities)

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COLO 205 (50209 Activities)

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DU-145 (51482 Activities)

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HL-60 (67320 Activities)

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HT-29 (80576 Activities)

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K562 (73714 Activities)

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KM12 (47707 Activities)

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M14 (47487 Activities)

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MCF7 (126967 Activities)

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MOLT-4 (49676 Activities)

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OVCAR-3 (48710 Activities)

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OVCAR-4 (44535 Activities)

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OVCAR-5 (45555 Activities)

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OVCAR-8 (47708 Activities)

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PC-3 (62116 Activities)

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RPMI-8226 (44974 Activities)

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RXF 393 (41971 Activities)

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SF-295 (48000 Activities)

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SK-MEL-2 (46422 Activities)

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SK-MEL-28 (48833 Activities)

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SK-MEL-5 (47095 Activities)

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SK-OV-3 (52876 Activities)

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SN12C (47755 Activities)

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SNB-19 (46794 Activities)

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TK-10 (45540 Activities)

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U-251 (51189 Activities)

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UACC-257 (46019 Activities)

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UACC-62 (47335 Activities)

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UO-31 (46270 Activities)

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786-0 (47912 Activities)

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A549 (127892 Activities)

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NCI/ADR-RES (33767 Activities)

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T47D (39041 Activities)

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EKVX (44102 Activities)

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NCI-H322M (45589 Activities)

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HCC 2998 (41480 Activities)

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HCT-116 (91556 Activities)

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HOP-92 (41141 Activities)

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Hs-578T (29457 Activities)

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NCI-H460 (60772 Activities)

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SF-268 (49410 Activities)

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IGROV-1 (47897 Activities)

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LOX IMVI (44321 Activities)

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MDA-MB-435 (38290 Activities)

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MDA-N (28205 Activities)

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Malme-3M (44254 Activities)

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MDA-MB-231 (73002 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water.
• Molecular Weight: 213.190 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 213.043 Da
• Monoisotopic Mass: 213.043 Da
• Topological Polar Surface Area: 57.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 311.000
• 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. Zhu Guozhi, Shi Song, Feng Xiao, Zhao Li, Cao Jieqi, Wang Yinwei, Sun Zhiqiang, Gao Jin, Xu Jie.  (2022)  Aerobic Selective Oxidation of Cyclohexylbenzene Over Organocatalysis with Pairs of Nitrogenous Hydroxyl Precursors and Anthraquinones.  CATALYSIS LETTERS,  153  (5): (1300-1307).  [PMID:] [10.1007/s10562-022-04076-2]