tiospirone - Moligand™ , Antagonist of 5-HT 1A receptor;Antagonist of 5-HT 2C receptor;Antagonist of 5-HT 6 receptor;Antagonist of 5-HT 7 receptor, CAS No.87691-91-6, Antagonist of 5-HT 1A receptor;Antagonist of 5-HT 2C receptor;Antagonist of 5-HT 6 receptor;Antagonist of 5-HT 7 receptor

CAS: 87691-91-6 Cat. No.: T614467 PubChem CID: 55752

GRADE & PURITY Moligand™

Synonyms

8-[4-[4-(1,2-Benzisothiazol-3-yl)-1-piperazinyl]butyl]-8-azaspiro[4.5]decane-7,9-dione | 8-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione | 8-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-8-aza-spiro[4.5]decane-7

Storage

Room temperature

Specifications

Synonyme

8-[4-[4-(1,2-Benzisothiazol-3-yl)-1-piperazinyl]butyl]-8-azaspiro[4.5]decane-7,9-dione | 8-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione | 8-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-8-aza-spiro[4.5]decane-7

Spezifikationen & Reinheit

Moligand™

Storage

Room temperature

Note

Moligand™

Aktionsart

ANTAGONIST

Mechanismus der Wirkung

Antagonist of 5-HT 1A receptor;Antagonist of 5-HT 2C receptor;Antagonist of 5-HT 6 receptor;Antagonist of 5-HT 7 receptor

Namen und Kennungen

• Kanonisches Lächeln: C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NSC5=CC=CC=C54
• IUPAC Name: 8-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione
• InChIKey: ZFZPJDFBJFHYIV-UHFFFAOYSA-N
• INCHI: 1S/C24H32N4O2S/c29-21-17-24(9-3-4-10-24)18-22(30)28(21)12-6-5-11-26-13-15-27(16-14-26)23-19-7-1-2-8-20(19)31-25-23/h1-2,7-8H,3-6,9-18H2
• Isomere SMILES: C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NSC5=CC=CC=C54
• Alternative CAS-Nummer: 87691-91-6,87691-92-7 (hydrochloride)
• PubChem CID: 55752
• MeSH-Eintrag: 8-(4-(4-(1,2-benzisothiazol-3-yl)-1-piperazinyl)butyl)-8-azaspiro(4.5)decane-7,9-dione hydrochloride;BM-13859-1;BMY 13859-1;MJ 13859;MJ-13859-1;tiaspirone;tiospirone

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: Azaspirodecane derivatives Benzothiazoles Piperidinediones Dialkylarylamines Delta lactams N-alkylpiperazines Aminothiazoles Benzenoids N-substituted carboxylic acid imides Imidolactams Dicarboximides Heteroaromatic compounds Amino acids and derivatives Trialkylamines Azacyclic compounds Organic oxides Carbonyl compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Azaspirodecanedione - N-arylpiperazine - Azaspirodecane - 1,2-benzothiazole - Piperidinedione - Dialkylarylamine - Delta-lactam - Piperidinone - N-alkylpiperazine - 1,2-thiazolamine - Carboxylic acid imide, n-substituted - Piperidine - Imidolactam - Benzenoid - Heteroaromatic compound - Thiazole - Azole - Dicarboximide - Carboxylic acid imide - Tertiary amine - Tertiary aliphatic amine - Amino acid or derivatives - Lactam - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxide - Carbonyl group - Organopnictogen compound - Organonitrogen compound - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Amine - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl 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

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HTR2C Tclin 5-hydroxytryptamine receptor 2C (1 Activities)

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HTR1A Tclin 5-hydroxytryptamine receptor 1A (1 Activities)

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HTR6 Tchem 5-hydroxytryptamine receptor 6 (2 Activities)

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

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DRD2 Tclin Dopamine D2 receptor (23596 Activities)

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

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Mus musculus (284745 Activities)

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Rattus norvegicus (775804 Activities)

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Adra1b Adrenergic receptor alpha-1 (5652 Activities)

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Htr2b Serotonin 2 (5-HT2) receptor (2078 Activities)

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Drd2 Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a) (89 Activities)

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SARS-CoV-2 (38078 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 440.600 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 440.225 Da
• Monoisotopic Mass: 440.225 Da
• Topological Polar Surface Area: 85.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 640.000
• 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