flupentixol - Moligand™ , Antagonist of D 1 receptor;Antagonist of D 2 receptor;Antagonist of D 3 receptor;Antagonist of D 5 receptor, CAS No.53772-82-0, Antagonist of D 1 receptor;Antagonist of D 2 receptor;Antagonist of D 3 receptor;Antagonist of D 5 receptor

CAS: 53772-82-0 Cat. No.: F610356 EG-Nummer: 220-304-9,258-756-4,637-103-0

GRADE & PURITY Moligand™

Synonyms

2-[4-[(3Z)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazino]ethanol;hydrochloride | SCHEMBL34200 | Z-FLUPENTIXOL | Fluphenthixol | SDCCGSBI-0050511.P002 | 1-Piperazineethanol, 4-(3-(2-(trifluoromethyl)-9H-thioxanthen-9-ylidene)propyl)-, (Z)-

Storage

Room temperature

Specifications

Synonyme

2-[4-[(3Z)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazino]ethanol;hydrochloride | SCHEMBL34200 | Z-FLUPENTIXOL | Fluphenthixol | SDCCGSBI-0050511.P002 | 1-Piperazineethanol, 4-(3-(2-(trifluoromethyl)-9H-thioxanthen-9-ylidene)propyl)-, (Z)-

Spezifikationen & Reinheit

Moligand™

Storage

Room temperature

Note

Moligand™

Aktionsart

ANTAGONIST

Mechanismus der Wirkung

Antagonist of D 1 receptor;Antagonist of D 2 receptor;Antagonist of D 3 receptor;Antagonist of D 5 receptor

Namen und Kennungen

Kanonisches Lächeln

C1CN(CCN1CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO

IUPAC Name

2-[4-[(3Z)-3-[2-(Trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol

InChIKey

NJMYODHXAKYRHW-DVZOWYKESA-N

INCHI

1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/b18-5-

Isomere SMILES

C1CN(CCN1CC/C=C\2/C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO

Alternative CAS-Nummer

51529-01-2,53772-82-0,2709-56-0

MeSH-Eintrag

alpha-Flupenthixol;cis-Flupenthixol;Emergil;Fluanxol;Flupenthixol;Flupentixol

Reaxy-Rn

8170531

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8170531&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Benzothiopyrans
      • Subclass 1-benzothiopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Benzothiopyrans
• Subclass: 1-benzothiopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: Thioxanthenes
• Alternative Parents: Diarylthioethers N-alkylpiperazines Benzenoids Trialkylamines 1,2-aminoalcohols Azacyclic compounds Primary alcohols Organopnictogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thioxanthene - Diarylthioether - Aryl thioether - N-alkylpiperazine - 1,4-diazinane - Piperazine - Benzenoid - 1,2-aminoalcohol - Tertiary aliphatic amine - Tertiary amine - Alkanolamine - Azacycle - Thioether - Organic nitrogen compound - Primary alcohol - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organopnictogen compound - Amine - Alkyl halide - Alkyl fluoride - Organic oxygen compound - Alcohol - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as thioxanthenes. These are organic polycyclic compounds containing a thioxanthene moiety, which is an aromatic tricycle derived from xanthene by replacing the oxygen atom with a sulfur atom.
• External Descriptors: thioxanthenes

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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DRD1 Tclin D(1A) dopamine receptor (0 Activities)

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

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SIGMAR1 Tclin Sigma non-opioid intracellular receptor 1 (1 Activities)

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DRD3 Tclin D(3) dopamine receptor (1 Activities)

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DRD5 Tchem D(1B) dopamine receptor (1 Activities)

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KCNK2 Tclin Potassium channel subfamily K member 2 (1 Activities)

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VDR Tclin Vitamin D receptor (26531 Activities)

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

DRD2 Tclin Dopamine D2 receptor (23596 Activities)

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DRD1 Tclin Dopamine D1 receptor (9720 Activities)

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HRH2 Tclin Histamine H2 receptor (5428 Activities)

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ARSA Tbio Cerebroside-sulfatase (655 Activities)

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GBA1 Tclin Beta-glucocerebrosidase (14647 Activities)

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MTOR Tclin Serine/threonine-protein kinase mTOR (13850 Activities)

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MCF7-DOX (137 Activities)

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SH-SY5Y (11521 Activities)

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HEK293 (82097 Activities)

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POLK Tbio DNA polymerase kappa (8653 Activities)

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HTT Tchem Huntingtin (19182 Activities)

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SLC22A1 Tchem Solute carrier family 22 member 1 (646 Activities)

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ABCC2 Tchem Canalicular multispecific organic anion transporter 1 (1191 Activities)

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

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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LMNA Tbio Prelamin-A/C (36751 Activities)

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NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)

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GMNN Tbio Geminin (128009 Activities)

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RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)

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PMP22 Tbio Peripheral myelin protein 22 (699 Activities)

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SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

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MPHOSPH8 Tbio M-phase phosphoprotein 8 (656 Activities)

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SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)

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SLCO2B1 Tchem Solute carrier organic anion transporter family member 2B1 (580 Activities)

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HSPA5 Tchem 78 kDa glucose-regulated protein (3319 Activities)

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ATXN2 Tbio Ataxin-2 (54410 Activities)

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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)

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

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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (106 Activities)

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Sigmar1 Sigma opioid receptor (160 Activities)

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Hdac6 Histone deacetylase 6 (222 Activities)

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Saccharomyces cerevisiae (19171 Activities)

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Plasmodium falciparum (966862 Activities)

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Mus musculus (284745 Activities)

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Rattus norvegicus (775804 Activities)

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norA Quinolone resistance protein norA (2171 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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pfk 6-phospho-1-fructokinase (7870 Activities)

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Mapt Microtubule-associated protein tau (6 Activities)

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KCNK2 Potassium channel subfamily K member 2 (9 Activities)

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Rorc Nuclear receptor ROR-gamma (89407 Activities)

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fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)

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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)

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Drd5 Dopamine receptor (1304 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 434.500 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 434.164 Da
• Monoisotopic Mass: 434.164 Da
• Topological Polar Surface Area: 52.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 591.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

Häufig gestellte Fragen

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 53772-82-0. InChIKey NJMYODHXAKYRHW-DVZOWYKESA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.