Ketanserin Tartrate - ≥98% , CAS No.83846-83-7

CAS: 83846-83-7 Cat. No.: K107929 Molecular Weight: 545.51 EC Number: 281-062-8

GRADE & PURITY ≥98%

Synonyms

3-[2-[4-(4-Fluorobenzoyl)-1-piperidinyl]ethyl]-2,4[1H,3H]-quinazolinedione tartrate | ketanserin tartarate | MLS001333708 | NCGC00094444-01 | SR-01000002994-2 | 0WW6D218XJ | AMY42112 | KETANSERINTARTRATE | 3-(2-(4-(p-Fluorobenzoyl)-1-piperidinyl)ethyl)-2,

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Product Application：

Ketanserin (+)-tartrate salt has been used:

• as a 5HT2A antagonist in Krebs-Henseleit buffer solution

• for hormonal treatment to study the effects of exogenous manipulation of different hormonal systems in interaction with parasite infection on client′s behavior

• to study the behavioural changes of incision pain rats

Specifications

Synonyms

3-[2-[4-(4-Fluorobenzoyl)-1-piperidinyl]ethyl]-2, 4[1H, 3H]-quinazolinedione tartrate | ketanserin tartarate | MLS001333708 | NCGC00094444-01 | SR-01000002994-2 | 0WW6D218XJ | AMY42112 | KETANSERINTARTRATE | 3-(2-(4-(p-Fluorobenzoyl)-1-piperidinyl)ethyl)-2,

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Selective 5-HT2 serotonin receptor antagonist. Ketanserin significantly reduces nicotine self-administration in rats, supporting an unexpected involvement of serotonin in nicotine addiction.5-HT 2A antagonist. Also shows moderate affinity and selectivity

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504757044
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757044
• Canonical Smiles: C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=O.C(C(C(=O)O)O)(C(=O)O)O
• IUPAC Name: 2,3-dihydroxybutanedioic acid;3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione
• InChIKey: KMTLTEVOQLMYRS-UHFFFAOYSA-N
• INCHI: 1S/C22H22FN3O3.C4H6O6/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;5-1(3(7)8)2(6)4(9)10/h1-8,16H,9-14H2,(H,24,29);1-2,5-6H,(H,7,8)(H,9,10)
• Isomeric SMILES: C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=O.C(C(C(=O)O)O)(C(=O)O)O
• WGK Germany: 3
• RTECS: VA1411195
• UN Number: 2811
• Molecular Weight: 545.51
• Reaxy-Rn: 5373914
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5373914&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Quinazolines Benzoyl derivatives Aryl alkyl ketones Sugar acids and derivatives Short-chain hydroxy acids and derivatives Beta hydroxy acids and derivatives Pyrimidones Fluorobenzenes Hydroxypyrimidines Dicarboxylic acids and derivatives Fatty acids and conjugates Piperidines Gamma-amino ketones Aryl fluorides Monosaccharides Alpha hydroxy acids and derivatives Heteroaromatic compounds 1,2-diols Lactams Trialkylamines Secondary alcohols Carboxylic acids Azacyclic compounds Hydrocarbon derivatives Organic oxides Organofluorides Organopnictogen compounds
• Molecular Framework: Not available
• Substituents: Alkyl-phenylketone - Diazanaphthalene - Quinazoline - Aryl alkyl ketone - Benzoyl - Beta-hydroxy acid - Pyrimidone - Fluorobenzene - Short-chain hydroxy acid - Sugar acid - Halobenzene - Hydroxypyrimidine - Benzenoid - Hydroxy acid - Monosaccharide - Dicarboxylic acid or derivatives - Pyrimidine - Alpha-hydroxy acid - Aryl fluoride - Fatty acid - Monocyclic benzene moiety - Gamma-aminoketone - Aryl halide - Piperidine - Heteroaromatic compound - Tertiary amine - Lactam - Tertiary aliphatic amine - 1,2-diol - Secondary alcohol - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Organonitrogen compound - Alcohol - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Amine - Organofluoride - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: 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: 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

Associated Targets(Human)

CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)

Discover Target: CHRM1

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

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

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

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

Discover Target: HTR2A

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

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

Discover Target: ALOX15B

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

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

ALOX12 Tchem Arachidonate 12-lipoxygenase (3262 Activities)

Discover Target: ALOX12

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

Discover Target: TP53

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HepG2 (196354 Activities)

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HIF1A Tchem Hypoxia-inducible factor 1 alpha (6027 Activities)

Discover Target: HIF1A

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

HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)

Discover Target: HSD17B10

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

Discover Target: EHMT2

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

KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

Discover Target: KDM4E

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

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

Discover Target: HPGD

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

PMP22 Tbio Peripheral myelin protein 22 (699 Activities)

Discover Target: PMP22

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

Discover Target: SLCO1B1

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

BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)

Discover Target: BAZ2B

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

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

Discover Target: SLCO1B3

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Associated Targets(non-human)

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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Plasmodium falciparum (966862 Activities)

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Trypanosoma cruzi (99888 Activities)

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Plasmodium berghei (192651 Activities)

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Npsr1 Neuropeptide S receptor (260 Activities)

Discover Target: Npsr1

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

Impa1 Inositol monophosphatase 1 (16203 Activities)

Discover Target: Impa1

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

NS1 Nonstructural protein 1 (33327 Activities)

Discover Target: NS1

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO at 50mg/ml. Also soluble in 0.1N HCl (6mg/ml) or in ethanol (3.3mg/ml)
• Sensitivity: Moisture sensitive
• Melt Point(°C): 183-186°C
• Molecular Weight: 545.500 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 8
• Exact Mass: 545.181 Da
• Monoisotopic Mass: 545.181 Da
• Topological Polar Surface Area: 185.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 761.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3

References

1. Jianzhi Zeng, Xuelin Li, Renzimo Zhang, Mingyue Lv, Yipan Wang, Ke Tan, Xiju Xia, Jinxia Wan, Miao Jing, Xiuning Zhang, Yu Li, Yang Yang, Liang Wang, Jun Chu, Yan Li, Yulong Li.  (2023)  Local 5-HT signaling bi-directionally regulates the coincidence time window for associative learning.  NEURON,      [PMID:36706757] [10.1016/j.neuron.2022.12.034]