N-desalkylquetiapine - Moligand™,≥96% , Inhibitor of NET, CAS No.5747-48-8, Inhibitor of NET

CAS: 5747-48-8 Cat. No.: N611082 Molecular Weight: 295.40 EC Number: 611-547-5

GRADE & PURITY Moligand™, ≥96%

Synonyms

11-(piperazin-1-yl)dibenzo[b,f][1,4]thiazepine;11-(1-Piperazinyl)dibenzo[b,f][1,4]thiazepine | A25082 | AKOS015854153 | DTXSID801283087 | W17065 | SCHEMBL8311 | N-Des[2-(2-hydroxyethoxy)ethyl]quetiapine | CHEBI:188278 | O-[(cyano-(ethoxycarbonyl)methylene

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

N-Desalkylauetiapine , a metabolite of Quetiapine, is a selective HCN1 channel inhibitor, with an IC₅₀ of 13.9 μM. Norquetiapine selectively inhibits noradrenaline reuptake, is a partial 5-HT_1A (K_i = 45 nM) receptor agonist, and acts as an antagonist at presynapticα2 (K_i = 237 nM), 5-HT2C(K_i = 107 nM), and 5-HT₇ (K_i = 76 nM) receptors. Norquetiapine blocks the human cardiac sodium channel Nav1.5 in a state-dependent manner. Norquetiapine shows partial anti-inflammatory effects in LPS injected C57BL/6 mice. Norquetiapine can be used for the study of depression and inflammation

Specifications

Synonyms

11-(piperazin-1-yl)dibenzo[b, f][1, 4]thiazepine;11-(1-Piperazinyl)dibenzo[b, f][1, 4]thiazepine | A25082 | AKOS015854153 | DTXSID801283087 | W17065 | SCHEMBL8311 | N-Des[2-(2-hydroxyethoxy)ethyl]quetiapine | CHEBI:188278 | O-[(cyano-(ethoxycarbonyl)methylene

Specifications & Purity

Moligand™, ≥96%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of NET

Purity

≥96%

Names and Identifiers

• Canonical Smiles: N1CCN(CC1)C1=Nc2ccccc2Sc2c1cccc2
• IUPAC Name: 6-piperazin-1-ylbenzo[b][1,5]benzothiazepine
• InChIKey: JLOAJISUHPIQOX-UHFFFAOYSA-N
• INCHI: 1S/C17H17N3S/c1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15/h1-8,18H,9-12H2
• Isomeric SMILES: C1CN(CCN1)C2=NC3=CC=CC=C3SC4=CC=CC=C42
• Molecular Weight: 295.40
• Reaxy-Rn: 1223426
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1223426&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiazepines
      • Subclass Dibenzothiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiazepines
• Subclass: Dibenzothiazepines
• Intermediate Tree Nodes: Not available
• Direct Parent: Dibenzothiazepines
• Alternative Parents: Diarylthioethers Piperazines Imidolactams Benzenoids Propargyl-type 1,3-dipolar organic compounds Dialkylamines Carboxamidines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzothiazepine - Diarylthioether - Aryl thioether - 1,4-diazinane - Piperazine - Benzenoid - Imidolactam - Propargyl-type 1,3-dipolar organic compound - Thioether - Secondary amine - Amidine - Secondary aliphatic amine - Organic 1,3-dipolar compound - Carboxylic acid amidine - Azacycle - Amine - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dibenzothiazepines. These are compounds containing a dibenzothiazepine moiety, which consists of two benzene connected by a thiazepine ring.
• 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)

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

Discover Target: DRD2

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

SLC6A2 Tclin Sodium-dependent noradrenaline transporter (1 Activities)

Discover Target: SLC6A2

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

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

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

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Liver microsome (341 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 295.400 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 295.114 Da
• Monoisotopic Mass: 295.114 Da
• Topological Polar Surface Area: 52.900 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 391.000
• 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