Dimaleato de acetofenazina-d4 , Dopamine D2 receptor antagonist, CAS No.5714-00-1, Dopamine D2 receptor antagonist

CAS: 5714-00-1 Cat. No.: A353487 Fórmula: C₃₁H₃₇N₃O₁₀S Peso molecular: 643.7 Número CE: 227-202-3 PubChem CID: 5281082

Synonyms

CAS-5714-00-1 | Ethanone, 1-(10-(3-(4-(2-hydroxyethyl)-1-piperazinyl)propyl)-10H-phenothiazin-2-yl)-, (Z)-2-butenedioate (1:2) (salt) | SC 8806 | ACETOPHENAZINE DIMALEATE [MI] | 1-(10-{3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl}-10H-phenothiazin-2-yl)etha

Storage

Armazenar a 2-8°C

Shipped In

Gelo húmido

Specifications

Sinónimos

CAS-5714-00-1 | Ethanone, 1-(10-(3-(4-(2-hydroxyethyl)-1-piperazinyl)propyl)-10H-phenothiazin-2-yl)-, (Z)-2-butenedioate (1:2) (salt) | SC 8806 | ACETOPHENAZINE DIMALEATE [MI] | 1-(10-{3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl}-10H-phenothiazin-2-yl)etha

Condições de armazenamento de armazenamento

Armazenar a 2-8°C

Enviado em

Gelo húmido

Tipo de ação

ANTAGONIST

Mecanismo de ação

Dopamine D2 receptor antagonist

Nomes e identificadores

• Sorrisos canónicos: CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)CCO.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O
• IUPAC Name: (Z)-but-2-enedioic acid;1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]ethanone
• InChIKey: NUKVZKPNSKJGBK-SPIKMXEPSA-N
• INCHI: 1S/C23H29N3O2S.2C4H4O4/c1-18(28)19-7-8-23-21(17-19)26(20-5-2-3-6-22(20)29-23)10-4-9-24-11-13-25(14-12-24)15-16-27;2*5-3(6)1-2-4(7)8/h2-3,5-8,17,27H,4,9-16H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
• SMILES isoméricas: CC(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN4CCN(CC4)CCO)C=C1.C(=C\C(=O)O)\C(=O)O.C(=C\C(=O)O)\C(=O)O
• PubChem CID: 5281082
• Peso molecular: 643.7

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzothiazines
      • Subclass Phenothiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzothiazines
• Subclass: Phenothiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenothiazines
• Alternative Parents: Alkyldiarylamines Diarylthioethers Acetophenones Aryl alkyl ketones N-alkylpiperazines 1,4-thiazines Unsaturated fatty acids Dicarboxylic acids and derivatives Trialkylamines 1,2-aminoalcohols Carboxylic acids Azacyclic compounds Organopnictogen compounds Primary alcohols Hydrocarbon derivatives Organic oxides
• Molecular Framework: Not available
• Substituents: Phenothiazine - Alkyldiarylamine - Diarylthioether - Acetophenone - Tertiary aliphatic/aromatic amine - Aryl thioether - Aryl ketone - Aryl alkyl ketone - N-alkylpiperazine - Fatty acid - Fatty acyl - Piperazine - Dicarboxylic acid or derivatives - Benzenoid - 1,4-diazinane - Unsaturated fatty acid - Para-thiazine - 1,2-aminoalcohol - Ketone - Tertiary aliphatic amine - Tertiary amine - Thioether - Alkanolamine - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organic oxide - Organopnictogen compound - Primary alcohol - Organic oxygen compound - Carbonyl group - Amine - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Alcohol - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as phenothiazines. These are polycyclic aromatic compounds containing a phenothiazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a para-thiazine ring.
• External Descriptors: maleate salt

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

Alvos associados (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

Alvos associados (não humanos)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mecanismos de ação

Propriedades químicas e físicas

• Ponto de fusão (°C): 172-175° C
• Peso molecular: 643.700 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 11
• Exact Mass: 643.22 Da
• Monoisotopic Mass: 643.22 Da
• Topological Polar Surface Area: 222.000 Ų
• Heavy Atom Count: 45
• Formal Charge: 0
• Complexity: 659.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 3

XLogP3