idalopirdine - Moligand™, ≥98% , Serotonin 6 (5-HT6) receptor antagonist, CAS No.467459-31-0, Serotonin 6 (5-HT6) receptor antagonist

CAS: 467459-31-0 Cat. No.: I610935 Formula: C₂₀H₁₉F₅N₂O Molecular Weight: 398.37 EC Number: 813-768-4

GRADE & PURITY Moligand™, ≥98%

Synonyms

AKOS028114439 | FT-0700312 | Q855545 | D10710 | Idalopirdine | Lu AE58054 | LU AE-58054 | N-(2-(6-Fluoro-1H-indol-3-yl)ethyl)-3-(2,2,3,3-tetrafluoropropoxy)benzylamine | LY483518 | LY-483518 | NCGC00378842-04 | 1H-Indole-3-ethanamine, 6-fluoro-N-[[3-(2,2,

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Idalopirdine is a potent, selective 5-HT6 receptor antagonist with a Ki value of 0.83 nM，which can be used in studies of Alzheimer's disease and schizophrenia, among other related disorders.

Specifications

Synonyms

AKOS028114439 | FT-0700312 | Q855545 | D10710 | Idalopirdine | Lu AE58054 | LU AE-58054 | N-(2-(6-Fluoro-1H-indol-3-yl)ethyl)-3-(2,2,3,3-tetrafluoropropoxy)benzylamine | LY483518 | LY-483518 | NCGC00378842-04 | 1H-Indole-3-ethanamine, 6-fluoro-N-[[3-(2,2,

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Idalopirdine is an potent antagonist of the serotonin 6 (5-HT6) receptor. Idalopirdine has been reported to be highly selective over other G-protein coupled receptors. It has K(d) of 0.2nM for the 5-HT6 receptor with 16-fold selectivity over the 5-HT2A

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Serotonin 6 (5-HT6) receptor antagonist

Purity

≥98%

Product Properties

• alogp: 5

Names and Identifiers

• Pubchem Sid: 528768692
• Canonical Smiles: C1=CC(=CC(=C1)OCC(C(F)F)(F)F)CNCCC2=CNC3=C2C=CC(=C3)F
• IUPAC Name: 2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
• InChIKey: YBAWYTYNMZWMMJ-UHFFFAOYSA-N
• INCHI: 1S/C20H19F5N2O/c21-15-4-5-17-14(11-27-18(17)9-15)6-7-26-10-13-2-1-3-16(8-13)28-12-20(24,25)19(22)23/h1-5,8-9,11,19,26-27H,6-7,10,12H2
• Isomeric SMILES: C1=CC(=CC(=C1)OCC(C(F)F)(F)F)CNCCC2=CNC3=C2C=CC(=C3)F
• Alternate CAS: 467459-31-0
• MeSH Entry Terms: (2-(6-fluoro-1H-indol-3-yl)-ethyl)-(3-(2,2,3,3-tetrafluoropropoxy)benzyl)amine;idalopirdine;Lu AE58054;Lu-AE58054;LuAE58054
• Molecular Weight: 398.37

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Tryptamines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Tryptamines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tryptamines and derivatives
• Alternative Parents: 3-alkylindoles Phenylmethylamines Phenoxy compounds Phenol ethers Benzylamines Aralkylamines Alkyl aryl ethers Substituted pyrroles Aryl fluorides Heteroaromatic compounds Dialkylamines Azacyclic compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tryptamine - 3-alkylindole - Indole - Phenoxy compound - Benzylamine - Phenol ether - Phenylmethylamine - Alkyl aryl ether - Aralkylamine - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Substituted pyrrole - Benzenoid - Heteroaromatic compound - Pyrrole - Secondary amine - Azacycle - Secondary aliphatic amine - Ether - Amine - Hydrocarbon derivative - Organohalogen compound - Organic oxygen compound - Alkyl halide - Alkyl fluoride - Organic nitrogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tryptamines and derivatives. These are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring substituted at the 3-position by an ethanamine.
• 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)

HTR2C Tclin 5-hydroxytryptamine receptor 2C (1 Activities)

Discover Target: HTR2C

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

HTR6 Tchem 5-hydroxytryptamine receptor 6 (8 Activities)

Discover Target: HTR6

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

HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)

Discover Target: HTR1A

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

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

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

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

HTR2C Tclin Serotonin 2c (5-HT2c) receptor (11471 Activities)

Discover Target: HTR2C

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

BCHE Tclin Butyrylcholinesterase (7174 Activities)

Discover Target: BCHE

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

HTR6 Tchem Serotonin 6 (5-HT6) receptor (9749 Activities)

Discover Target: HTR6

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

Associated Targets(non-human)

Htr7 Serotonin 7 (5-HT7) receptor (19 Activities)

Discover Target: Htr7

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

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Rattus norvegicus (775804 Activities)

Explore this target

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO
• Molecular Weight: 398.400 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 9
• Exact Mass: 398.142 Da
• Monoisotopic Mass: 398.142 Da
• Topological Polar Surface Area: 37.100 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 482.000
• 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