BGC 20-761 - Moligand™, ≥98%(HPLC) , Antagonist of 5-HT 1A receptor;Antagonist of 5-HT 1D receptor;Antagonist of 5-HT 2A receptor;Antagonist of 5-HT 2C receptor;Antagonist of 5-HT 5A receptor;Antagonist of 5-HT 6 receptor;Antagonist of 5-HT 7 receptor, CA, Antagonist of 5-HT 1A receptor;Antagonist of 5-HT 1D receptor;Antagonist of 5-HT 2A receptor;Antagonist of 5-HT 2C receptor;Antagonist of 5-HT 5A receptor;Antagonist of 5-HT 6 receptor;Antagonist of 5-HT 7 receptor

CAS: 17375-63-2 Cat. No.: B288458 Molecular Weight: 294.39

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

[2-(5-Methoxy-2-phenyl-1H-indol-3-yl)-ethyl]-dimethyl-amine | [2-(5-Methoxy-2-phenyl-1H-indol-3-yl)-ethyl]-dimethyl-amine (C2H2O4) | AKOS024457555 | J-010941 | UNII-6G5F6ESV5I | MPDT | 2-(5-methoxy-2-phenyl-1H-indol-3-yl)-N,N-dimethylethanamine | HY-21995

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

[2-(5-Methoxy-2-phenyl-1H-indol-3-yl)-ethyl]-dimethyl-amine | [2-(5-Methoxy-2-phenyl-1H-indol-3-yl)-ethyl]-dimethyl-amine (C2H2O4) | AKOS024457555 | J-010941 | UNII-6G5F6ESV5I | MPDT | 2-(5-methoxy-2-phenyl-1H-indol-3-yl)-N, N-dimethylethanamine | HY-21995

Specifications & Purity

Moligand™, ≥98%(HPLC)

Biochemical and Physiological Mechanisms

Selective, high affinity 5-HT6antagonist (Ki= 20 nM). Reverses the amnesic effects ofscopolamine and enhances memory consolidation in a rat model.

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of 5-HT 1A receptor;Antagonist of 5-HT 1D receptor;Antagonist of 5-HT 2A receptor;Antagonist of 5-HT 2C receptor;Antagonist of 5-HT 5A receptor;Antagonist of 5-HT 6 receptor;Antagonist of 5-HT 7 receptor

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: CN(C)CCC1=C(NC2=C1C=C(C=C2)OC)C3=CC=CC=C3
• IUPAC Name: 2-(5-methoxy-2-phenyl-1H-indol-3-yl)-N,N-dimethylethanamine
• InChIKey: VSGPGYWZVPDDSK-UHFFFAOYSA-N
• INCHI: 1S/C19H22N2O/c1-21(2)12-11-16-17-13-15(22-3)9-10-18(17)20-19(16)14-7-5-4-6-8-14/h4-10,13,20H,11-12H2,1-3H3
• Isomeric SMILES: CN(C)CCC1=C(NC2=C1C=C(C=C2)OC)C3=CC=CC=C3
• Molecular Weight: 294.39
• Reaxy-Rn: 428222
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=428222&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-phenylindoles
• Alternative Parents: Tryptamines and derivatives Phenylpyrroles 3-alkylindoles Anisoles Aralkylamines Alkyl aryl ethers Benzene and substituted derivatives Heteroaromatic compounds Trialkylamines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-phenylindole - Tryptamine - 2-phenylpyrrole - 3-alkylindole - Anisole - Phenol ether - Alkyl aryl ether - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Tertiary aliphatic amine - Tertiary amine - Azacycle - Ether - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-phenylindoles. These are indoles substituted at the 2-position with 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)

HTR5A Tchem 5-hydroxytryptamine receptor 5A (1 Activities)

Discover Target: HTR5A

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

HTR2A Tclin 5-hydroxytryptamine receptor 2A (1 Activities)

Discover Target: HTR2A

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

HTR7 Tclin 5-hydroxytryptamine receptor 7 (1 Activities)

Discover Target: HTR7

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

HTR1D Tclin 5-hydroxytryptamine receptor 1D (1 Activities)

Discover Target: HTR1D

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

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)

HTR1A Tclin 5-hydroxytryptamine receptor 1A (1 Activities)

Discover Target: HTR1A

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

SLC6A2 Tclin Norepinephrine transporter (10102 Activities)

Discover Target: SLC6A2

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

HTR1D Tclin Serotonin 1d (5-HT1d) receptor (2897 Activities)

Discover Target: HTR1D

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

SLC6A4 Tclin Serotonin transporter (12625 Activities)

Discover Target: SLC6A4

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

HTR1E Tchem Serotonin 1e (5-HT1e) receptor (696 Activities)

Discover Target: HTR1E

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

HTR5A Tchem Serotonin 5a (5-HT5a) receptor (1433 Activities)

Discover Target: HTR5A

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 29.44, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 14.72, Max Conc. mM: 50
• Molecular Weight: 294.400 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 294.173 Da
• Monoisotopic Mass: 294.173 Da
• Topological Polar Surface Area: 28.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 340.000
• 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