Timiperone , CAS No.57648-21-2

CAS: 57648-21-2 Cat. No.: T351238 Fórmula: C₂₂H₂₄FN₃OS Peso molecular: 397.51 Número EC: 260-880-9 PubChem CID: 3033151

Synonyms

Timiperona | TIMIPERONE [MART.] | 4'-Fluoro-4-(4-(2-thioxo-1-benzimidazolinyl)piperidino)butyrophenone | 4-Fluoro-4-(4-(2-thioxo-1-benzimidazolinyl)piperidino)butyrophenone | Timiperone (JAN) | 4-(4-(2,3-Dihydro-2-thioxo-1H-benzimidazol-1-yl)-1-piperidiny

Storage

Store at 2-8°C

Shipped In

Wet ice

Descripción general

Butyrophenone derivative which has neuroleptic activity. Used as an antipsychotic.

Specifications

Sinónimos

Timiperona | TIMIPERONE [MART.] | 4'-Fluoro-4-(4-(2-thioxo-1-benzimidazolinyl)piperidino)butyrophenone | 4-Fluoro-4-(4-(2-thioxo-1-benzimidazolinyl)piperidino)butyrophenone | Timiperone (JAN) | 4-(4-(2,3-Dihydro-2-thioxo-1H-benzimidazol-1-yl)-1-piperidiny

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Nombres e identificadores

• Sonrisas canónicas: C1CN(CCC1N2C3=CC=CC=C3NC2=S)CCCC(=O)C4=CC=C(C=C4)F
• IUPAC Name: 1-(4-fluorophenyl)-4-[4-(2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-1-yl]butan-1-one
• InChIKey: YDLQKLWVKKFPII-UHFFFAOYSA-N
• INCHI: 1S/C22H24FN3OS/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-10,18H,3,6,11-15H2,(H,24,28)
• Isómeros SMILES: C1CN(CCC1N2C3=CC=CC=C3NC2=S)CCCC(=O)C4=CC=C(C=C4)F
• RTECS: EL7570000
• PubChem CID: 3033151
• Peso molecular: 397.51

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Phenylbutylamines Butyrophenones Benzimidazoles Aryl alkyl ketones Benzoyl derivatives Fluorobenzenes Piperidines Aryl fluorides N-substituted imidazoles Imidazolethiones Gamma-amino ketones Heteroaromatic compounds Trialkylamines Thioureas Azacyclic compounds Hydrocarbon derivatives Organic oxides Organofluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alkyl-phenylketone - Butyrophenone - Phenylbutylamine - Benzimidazole - Benzoyl - Aryl alkyl ketone - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Benzenoid - Monocyclic benzene moiety - Piperidine - Gamma-aminoketone - Imidazole-2-thione - N-substituted imidazole - Heteroaromatic compound - Azole - Imidazole - Tertiary aliphatic amine - Thiourea - Tertiary amine - Organoheterocyclic compound - Azacycle - Organosulfur compound - Organic oxide - Organopnictogen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl 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

Objetivos asociados (humanos)

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

Objetivos asociados (no humanos)

Mus musculus (284745 Activities)

Explore this target

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

Rattus norvegicus (775804 Activities)

Explore this target

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in chloroform, methanol, and DMSO.
• Índice de refracción: n20D1.66 (Predicted)
• Punto de ebullición (°C): 560.82° C at 760 mmHg (Predicted)
• Punto de fusión (°C): 198-205° C (lit.)
• Peso molecular: 397.500 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 397.162 Da
• Monoisotopic Mass: 397.162 Da
• Topological Polar Surface Area: 67.700 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 558.000
• 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