Altanserin - ≥98% , CAS No.76330-71-7

CAS: 76330-71-7 Cat. No.: A337664 分子式: C₂₂H₂₂FN₃O₂S 分子量: 411.5

GRADE & PURITY ≥98%

Synonyms

3-(2-(4-(4-Fluorbenzoyl)piperidino)ethyl)-1,2,3,4-tetrahydro-2-thioxo-4-chinazolinon | 3-(2-(4-(p-Fluorobenzoyl)piperidino)ethyl)-2-thio-2,4(1H,3H)-quinazolinedione | Altanserinum [Latin] | EINECS 278-422-1 | PDSP2_001686 | L000856 | Altanserin | FT-07172

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Altanserin hydrochloride is a selective and potent SR-2A antagonist. In addition, Altanserin hydrochloride can be used to determine malfunction in serotonergic neurotransmission. Studies suggest that the binding characteristics of Altanserin hydrochloride can be monitored by using the radioligand [18F] altanserin. Furthermore, Altanserin hydrochloride, a 4-benzoylpiperidine derivative, can be displaced from SR-2A by serotonin at high concentrations.

Specifications

同義語

3-(2-(4-(4-Fluorbenzoyl)piperidino)ethyl)-1,2,3,4-tetrahydro-2-thioxo-4-chinazolinon | 3-(2-(4-(p-Fluorobenzoyl)piperidino)ethyl)-2-thio-2,4(1H,3H)-quinazolinedione | Altanserinum [Latin] | EINECS 278-422-1 | PDSP2_001686 | L000856 | Altanserin | FT-07172

仕様と純度

≥98%

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥98%

名前と識別子

• パブケム・シド: 504762343
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504762343
• カノニカル・スマイル: C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=S
• IUPAC Name: 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one
• InChIKey: SMYALUSCZJXWHG-UHFFFAOYSA-N
• INCHI: 1S/C22H22FN3O2S/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)
• 異性体SMILES: C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=S
• 分子量: 411.5
• Reaxy-Rn: 7892276
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7892276&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Quinazolines Aryl alkyl ketones Benzoyl derivatives 2-Thiopyrimidines Fluorobenzenes Pyrimidinethiones Pyrimidones Gamma-amino ketones Piperidines Aryl fluorides Heteroaromatic compounds Vinylogous amides Lactams Trialkylamines Thioureas Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alkyl-phenylketone - Diazanaphthalene - Quinazoline - Aryl alkyl ketone - Benzoyl - Pyrimidone - Pyrimidinethione - 2-thiopyrimidine - Halobenzene - Fluorobenzene - Thiopyrimidine - Piperidine - Pyrimidine - Gamma-aminoketone - Benzenoid - Aryl halide - Aryl fluoride - Monocyclic benzene moiety - Heteroaromatic compound - Vinylogous amide - Tertiary aliphatic amine - Lactam - Thiourea - Tertiary amine - Organoheterocyclic compound - Azacycle - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• 説明: 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: quinazolines

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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DRD2 Tclin D(2) dopamine receptor (1 Activities)

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HTR2A Tclin 5-hydroxytryptamine receptor 2A (2 Activities)

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HTR2C Tclin 5-hydroxytryptamine receptor 2C (1 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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TSHR Tclin Thyroid stimulating hormone receptor (29986 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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ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)

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ALOX15B Tchem Arachidonate 15-lipoxygenase, type II (7244 Activities)

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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

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HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)

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GMNN Tbio Geminin (128009 Activities)

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RGS4 Tchem Regulator of G-protein signaling 4 (13867 Activities)

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関連ターゲット（非人間）

Hdac6 Histone deacetylase 6 (222 Activities)

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Plasmodium falciparum (966862 Activities)

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Rorc Nuclear receptor ROR-gamma (89407 Activities)

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作用メカニズム

化学的性質と物理的性質

• 溶解度: Soluble to 20 mM in DMSO
• 分子量: 411.500 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 411.142 Da
• Monoisotopic Mass: 411.142 Da
• Topological Polar Surface Area: 84.700 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 630.000
• 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