Fluperlapine - Moligand™, ≥95% , Antagonist of 5-HT 6 receptor;Antagonist of 5-HT 7 receptor, CAS No.67121-76-0, Antagonist of 5-HT 6 receptor;Antagonist of 5-HT 7 receptor

CAS: 67121-76-0 Cat. No.: F336050 Molecular Weight: 309.4

GRADE & PURITY Moligand™, ≥95%

Synonyms

GTPL279 | HMS2090H12 | 3-Fluoro-6-(4-methyl-piperazin-1-yl)-11H-dibenzo[b,e]azepine | L000256 | Tox21_111780_1 | BPBio1_001099 | FLUPERLAPINE [MART.] | HMS2052M07 | FLUPERLAPINE | PDSP1_000472 | DTXCID0026123 | NB-106689 | SCHEMBL142558 | C10967 | NCGC001

Storage

Room temperature

Shipped In

Normal

Overview

Fluperlapine is an agonist of the SR-6/SR-7 (serotonin 5-HT|6|/5-HT|7|receptors). Agonism of the 5-HT|6|/5-HT|7|receptors by Fluperlapine has been correlated to sedative effects. Fluperlapine is described to function similarly to Clozapine , and Fluperlapine is also described to be relatively resistant to chemical and biochemical oxidation as compared to Clozapine.

Specifications

Synonyms

GTPL279 | HMS2090H12 | 3-Fluoro-6-(4-methyl-piperazin-1-yl)-11H-dibenzo[b, e]azepine | L000256 | Tox21_111780_1 | BPBio1_001099 | FLUPERLAPINE [MART.] | HMS2052M07 | FLUPERLAPINE | PDSP1_000472 | DTXCID0026123 | NB-106689 | SCHEMBL142558 | C10967 | NCGC001

Specifications & Purity

Moligand™, ≥95%

Storage

Room temperature

Shipped In

Normal

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of 5-HT 6 receptor;Antagonist of 5-HT 7 receptor

Purity

≥95%

Product Properties

• pKa: pKₐ: 7.46 (Predicted)
• Ki Data: Serotonin 2a receptor: Ki= 3.8 nM (Rattus norvegicus); Serotonin 2b receptor: Ki= 3.8 nM (Rattus norvegicus); Serotonin 2c receptor: Ki= 3.8 nM (Rattus norvegicus); Muscarinic acetylcholine receptor: Ki= 25 nM (Rattus norvegicus)

Names and Identifiers

• Canonical Smiles: CN1CCN(CC1)C2=NC3=C(CC4=CC=CC=C42)C=CC(=C3)F
• IUPAC Name: 3-fluoro-6-(4-methylpiperazin-1-yl)-11H-benzo[c][1]benzazepine
• InChIKey: OBWGMKKHCLHVIE-UHFFFAOYSA-N
• INCHI: 1S/C19H20FN3/c1-22-8-10-23(11-9-22)19-17-5-3-2-4-14(17)12-15-6-7-16(20)13-18(15)21-19/h2-7,13H,8-12H2,1H3
• Isomeric SMILES: CN1CCN(CC1)C2=NC3=C(CC4=CC=CC=C42)C=CC(=C3)F
• Molecular Weight: 309.4
• Reaxy-Rn: 897640
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=897640&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzazepines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzazepines
• Alternative Parents: N-methylpiperazines Azepines Imidolactams Benzenoids Aryl fluorides Trialkylamines Propargyl-type 1,3-dipolar organic compounds Carboxamidines Azacyclic compounds Organopnictogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzazepine - Azepine - N-methylpiperazine - N-alkylpiperazine - Aryl fluoride - Aryl halide - 1,4-diazinane - Piperazine - Benzenoid - Imidolactam - Tertiary aliphatic amine - Tertiary amine - Amidine - Carboxylic acid amidine - Azacycle - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organopnictogen compound - Hydrocarbon derivative - Amine - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom).
• External Descriptors: benzazepine

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)

HTR7 Tclin 5-hydroxytryptamine receptor 7 (2 Activities)

Discover Target: HTR7

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

HTR6 Tchem 5-hydroxytryptamine receptor 6 (1 Activities)

Discover Target: HTR6

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

DRD2 Tclin Dopamine D2 receptor (23596 Activities)

Discover Target: DRD2

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

DRD1 Tclin Dopamine D1 receptor (9720 Activities)

Discover Target: DRD1

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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Associated Targets(non-human)

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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Pseudomonas aeruginosa (123386 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Staphylococcus aureus (210822 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Saccharomyces cerevisiae (19171 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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Trpa1 Transient receptor potential cation channel subfamily A member 1 (1003 Activities)

Discover Target: Trpa1

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

Chrm1 Muscarinic acetylcholine receptor (3770 Activities)

Discover Target: Chrm1

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

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

Discover Target: Htr2b

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

Drd1 Dopamine receptors; D1 & D2 (258 Activities)

Discover Target: Drd1

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Drd2 Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor (132 Activities)

Discover Target: Drd2

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO (10 mg/ml), and ethanol (20 mg/ml).
• Refractive Index: n20D1.64 (Predicted)
• Boil Point(°C): ~438.74° C at 760 mmHg (Predicted)
• Melt Point(°C): ~18-20° C
• Molecular Weight: 309.400 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 309.164 Da
• Monoisotopic Mass: 309.164 Da
• Topological Polar Surface Area: 18.800 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 444.000
• 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