2-[2-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzo[de]isoquinoline-1,3-dione , CAS No.314261-91-1

CAS: 314261-91-1 Cat. No.: P668758 Peso molecular: 400.5 PubChem CID: 2884317

Synonyms

2-[2-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzo[de]isoquinoline-1,3-dione | 2-(2-(4-phenyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione | 2-[2-(4-phenyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-tria

Storage

Room temperature

Specifications

Sinónimos

2-[2-(4-phenyl-5-sulfanylidene-1H-1, 2, 4-triazol-3-yl)ethyl]benzo[de]isoquinoline-1, 3-dione | 2-(2-(4-phenyl-5-thioxo-4, 5-dihydro-1H-1, 2, 4-triazol-3-yl)ethyl)-1H-benzo[de]isoquinoline-1, 3(2H)-dione | 2-[2-(4-phenyl-5-sulfanylidene-4, 5-dihydro-1H-1, 2, 4-tria

Condiciones de almacenamiento de almacenamiento

Room temperature

Propiedades del producto

• ALogP: 3.4

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)N2C(=NNC2=S)CCN3C(=O)C4=CC=CC5=C4C(=CC=C5)C3=O
• IUPAC Name: 2-[2-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzo[de]isoquinoline-1,3-dione
• InChIKey: AYAUBWSUZRFVQO-UHFFFAOYSA-N
• INCHI: 1S/C22H16N4O2S/c27-20-16-10-4-6-14-7-5-11-17(19(14)16)21(28)25(20)13-12-18-23-24-22(29)26(18)15-8-2-1-3-9-15/h1-11H,12-13H2,(H,24,29)
• Isómeros SMILES: C1=CC=C(C=C1)N2C(=NNC2=S)CCN3C(=O)C4=CC=CC5=C4C(=CC=C5)C3=O
• PubChem CID: 2884317
• Peso molecular: 400.5

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Isoquinolines and derivatives
• Subclass: Isoquinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinolones and derivatives
• Alternative Parents: Phenyl-1,2,4-triazoles Naphthalenes N-substituted carboxylic acid imides Benzene and substituted derivatives Heteroaromatic compounds Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinolone - Phenyltriazole - Phenyl-1,2,4-triazole - Naphthalene - Monocyclic benzene moiety - Carboxylic acid imide, n-substituted - Benzenoid - Azole - Carboxylic acid imide - Triazole - 1,2,4-triazole - Heteroaromatic compound - Carboxylic acid derivative - Azacycle - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: 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

Objetivos asociados (humanos)

PDE10A Tclin cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (1 Activities)

Discover Target: PDE10A

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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 400.500 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 400.099 Da
• Monoisotopic Mass: 400.099 Da
• Topological Polar Surface Area: 97.100 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 702.000
• 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