Acetophenazine , CAS No.2751-68-0

CAS: 2751-68-0 Cat. No.: A667856 Fórmula: C₂₃H₂₉N₃O₂S Peso molecular: 411.6 PubChem CID: 17676

Synonyms

ACETOPHENAZINE|Acetophenazinum|Acetophenazine [INN]|1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]ethanone|Acephenazinum|Acetophenazina|1-(10-{3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl}-10H-phenothiazin-2-yl)ethanone|Ethanone, 1-(10-(3-(4-(2-hydroxyethyl)-1-piperazinyl)propyl)-10H-phenothiazin-2-yl)-|Acetophenazinum [INN-Latin]|Acetophenazina [INN-Spanish]|1-(10-{3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl}-10H-phenothiazin-2-yl)ethan-1-one|Ethanone, 1-[10-[3-[4-(2-hydroxyethyl)-1-piperazinyl]propyl]-10H-phenothiazin-2-yl]-|1-(10-(3-(4-(2-hydroxyethyl)piperazin-1-yl)propyl)-10H-phenothiazin-2-yl)ethanone|10-(3-(4-(2-Hydroxyethyl)-1-piperazinyl)propyl)phenothiazin-2-yl methyl ketone|Ketone, 10-(3-(4-(2-hydroxyethyl-1-piperazinyl)propyl)phenothiazin-2-yl methyl|ACETOPHENAZINE [MI]|ACETOPHENAZINE [VANDF]|ACETOPHENAZINE [WHO-DD]|Ketone, 10-[3-[4-(2-hydroxyethyl)-1-piperazinyl]propyl]phenothiazin-2-yl methyl|5-(HYDROXYMETHYL)-3-PYRIDINYLBORONICACID|1-(10-(3-[4-(2-Hydroxyethyl)-1-piperazinyl]propyl)-10H-phenothiazin-2-yl)ethanone #

Storage

Room temperature

Especificaciones

Sinónimos

ACETOPHENAZINE | Acetophenazinum | Acetophenazine [INN] | 1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]ethanone | Acephenazinum | Acetophenazina | 1-(10-{3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl}-10H-phenothiazin-2-yl)ethanone | Ethanone, 1-(10-(3-(4-(2-hydroxyethyl)-1-piperazinyl)propyl)-10H-phenothiazin-2-yl)- | Show more

Condiciones de almacenamiento de almacenamiento

Room temperature

Tipo de acción

INHIBITOR

Propiedades del producto

ALogP

2.6

Nombres e identificadores

Sonrisas canónicas

CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)CCO

IUPAC Name

1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]ethanone

InChIKey

WNTYBHLDCKXEOT-UHFFFAOYSA-N

INCHI

1S/C23H29N3O2S/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/h2-3,5-8,17,27H,4,9-16H2,1H3

Isómeros SMILES

CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)CCO

PubChem CID

17676

Peso molecular

411.6

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzothiazines
• Subclass: Phenothiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenothiazines
• Alternative Parents: Alkyldiarylamines Diarylthioethers Acetophenones Aryl alkyl ketones N-alkylpiperazines 1,4-thiazines Trialkylamines 1,2-aminoalcohols Azacyclic compounds Primary alcohols Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenothiazine - Alkyldiarylamine - Diarylthioether - Acetophenone - Aryl thioether - Tertiary aliphatic/aromatic amine - Aryl ketone - Aryl alkyl ketone - N-alkylpiperazine - Para-thiazine - 1,4-diazinane - Piperazine - Benzenoid - Tertiary aliphatic amine - Tertiary amine - 1,2-aminoalcohol - Ketone - Thioether - Azacycle - Alkanolamine - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Primary alcohol - Organic oxide - Alcohol - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: 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: phenothiazines - N-(2-hydroxyethyl)piperazine - N-alkylpiperazine

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)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

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NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

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PGR Tclin Progesterone receptor (8562 Activities)

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ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)

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CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)

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ADRB1 Tclin Beta-1 adrenergic receptor (6630 Activities)

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HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)

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ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)

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AR Tclin Androgen Receptor (11781 Activities)

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CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)

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DRD2 Tclin Dopamine D2 receptor (23596 Activities)

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GABRA1 Tclin GABA receptor alpha-1 subunit (399 Activities)

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MAOA Tclin Monoamine oxidase A (11911 Activities)

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CNR1 Tclin Cannabinoid CB1 receptor (20913 Activities)

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DRD1 Tclin Dopamine D1 receptor (9720 Activities)

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PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

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SLC6A2 Tclin Norepinephrine transporter (10102 Activities)

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MAOB Tclin Monoamine oxidase B (8835 Activities)

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HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)

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HTR2C Tclin Serotonin 2c (5-HT2c) receptor (11471 Activities)

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ADORA1 Tclin Adenosine A1 receptor (17603 Activities)

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AGTR1 Tclin Type-1 angiotensin II receptor (5176 Activities)

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SLC6A4 Tclin Serotonin transporter (12625 Activities)

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ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)

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PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)

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HRH1 Tclin Histamine H1 receptor (7573 Activities)

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OPRM1 Tclin Mu opioid receptor (19785 Activities)

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DRD3 Tclin Dopamine D3 receptor (14368 Activities)

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PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

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AVPR1A Tclin Vasopressin V1a receptor (5412 Activities)

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OPRD1 Tclin Delta opioid receptor (15096 Activities)

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HTR3A Tclin Serotonin 3a (5-HT3a) receptor (3366 Activities)

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SLC6A3 Tclin Dopamine transporter (10535 Activities)

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KCNH2 Tclin HERG (29587 Activities)

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PDE3A Tclin Phosphodiesterase 3A (3309 Activities)

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SLC29A1 Tclin Equilibrative nucleoside transporter 1 (1711 Activities)

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ADRA2B Tclin Alpha-2b adrenergic receptor (4412 Activities)

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ADRA2C Tclin Alpha-2c adrenergic receptor (4876 Activities)

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CHRM3 Tclin Muscarinic acetylcholine receptor M3 (7750 Activities)

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HTR2B Tclin Serotonin 2b (5-HT2b) receptor (10323 Activities)

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EDNRA Tclin Endothelin receptor ET-A (5008 Activities)

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ADORA2A Tclin Adenosine A2a receptor (16305 Activities)

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ADORA3 Tchem Adenosine A3 receptor (15931 Activities)

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HRH3 Tclin Histamine H3 receptor (10389 Activities)

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CHRNA4 Tclin Neuronal acetylcholine receptor protein alpha-4 subunit (1265 Activities)

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MC3R Tchem Melanocortin receptor 3 (5659 Activities)

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MLNR Tchem Motilin receptor (1724 Activities)

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GHSR Tclin Ghrelin receptor (6229 Activities)

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NR1I2 Tchem Pregnane X receptor (6667 Activities)

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Huh-7 (12904 Activities)

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Objetivos asociados (no humanos)

Cckar Cholecystokinin A receptor (90 Activities)

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Pde4d Phosphodiesterase 4D (4 Activities)

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Hdac6 Histone deacetylase 6 (222 Activities)

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Pneumocystis carinii (749 Activities)

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Leishmania infantum (5912 Activities)

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Trypanosoma brucei (78846 Activities)

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Trypanosoma brucei brucei (13300 Activities)

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Entamoeba histolytica (2676 Activities)

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Cryptosporidium parvum (1150 Activities)

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Plasmodium falciparum (966862 Activities)

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Leishmania amazonensis (3813 Activities)

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Leishmania donovani (89745 Activities)

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Leishmania major (2877 Activities)

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Leishmania mexicana (936 Activities)

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Trypanosoma cruzi (99888 Activities)

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Trichomonas vaginalis (2376 Activities)

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Toxoplasma gondii (4585 Activities)

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Rattus norvegicus (775804 Activities)

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Trypanosoma brucei rhodesiense (7991 Activities)

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Middle East respiratory syndrome-related coronavirus (220 Activities)

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SARS-CoV-2 (38078 Activities)

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Vero C1008 (1716 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 411.600 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 411.198 Da
• Monoisotopic Mass: 411.198 Da
• Topological Polar Surface Area: 72.300 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 540.000
• 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