SB 699551 - Moligand™, ≥98% , Antagonist of 5-HT 5A receptor, CAS No.791789-61-2, Antagonist of 5-HT 5A receptor

CAS: 791789-61-2 Cat. No.: S274687 Molecular Weight: 511.75

GRADE & PURITY Moligand™, ≥98%

Synonyms

3FN59X9DPR | N-[2-(DIMETHYLAMINO)ETHYL]-N-[[4'-[[(2-PHENYLETHYL)AMINO]METHYL][1,1'-BIPHENYL]-4-YL]METHYL]CYCLOPENTANEPROPANAMIDE | SB-699551A (free base) | DTXSID90457468 | BCPP000079 | N-(2-(Dimethylamino)ethyl)-N-((4'-(((2-phenylethyl)amino)methyl)(1,1'

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Store at +4°C. Store under desiccating conditions. The product can be stored for up to 12 months.

Specifications

Synonyms

3FN59X9DPR | N-[2-(DIMETHYLAMINO)ETHYL]-N-[[4'-[[(2-PHENYLETHYL)AMINO]METHYL][1, 1'-BIPHENYL]-4-YL]METHYL]CYCLOPENTANEPROPANAMIDE | SB-699551A (free base) | DTXSID90457468 | BCPP000079 | N-(2-(Dimethylamino)ethyl)-N-((4'-(((2-phenylethyl)amino)methyl)(1, 1'

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Selective 5-HT 5A receptor antagonist (pK i values are 8.3, for 5-HT 5A and < 6.0 for 5-HT 1B/D , 5-HT 2A, 5-HT 2C , 5-HT 1A and 5-HT 7 receptors). Increases extracellular 5-HT levels.

Storage

Store at -20°C, Desiccated

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

Antagonist of 5-HT 5A receptor

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

• Canonical Smiles: CN(C)CCN(CC1=CC=C(C=C1)C2=CC=C(C=C2)CNCCC3=CC=CC=C3)C(=O)CCC4CCCC4
• IUPAC Name: 3-cyclopentyl-N-[2-(dimethylamino)ethyl]-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]propanamide
• InChIKey: SEQAMPXQRKYYQF-UHFFFAOYSA-N
• INCHI: 1S/C34H45N3O/c1-36(2)24-25-37(34(38)21-16-28-10-6-7-11-28)27-31-14-19-33(20-15-31)32-17-12-30(13-18-32)26-35-23-22-29-8-4-3-5-9-29/h3-5,8-9,12-15,17-20,28,35H,6-7,10-11,16,21-27H2,1-2H3
• Isomeric SMILES: CN(C)CCN(CC1=CC=C(C=C1)C2=CC=C(C=C2)CNCCC3=CC=CC=C3)C(=O)CCC4CCCC4
• Alternate CAS: 864741-95-7
• Molecular Weight: 511.75

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Phenethylamines Phenylmethylamines Benzylamines Aralkylamines Tertiary carboxylic acid amides Trialkylamines Amino acids and derivatives Dialkylamines Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - Phenethylamine - Benzylamine - Phenylmethylamine - Aralkylamine - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Tertiary amine - Tertiary aliphatic amine - Secondary aliphatic amine - Carboxylic acid derivative - Secondary amine - Organic oxide - Organooxygen compound - Organonitrogen compound - Amine - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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)

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

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

HTR1B Tclin Serotonin 1b (5-HT1b) receptor (2801 Activities)

Discover Target: HTR1B

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

HTR3A Tclin Serotonin 3a (5-HT3a) receptor (3366 Activities)

Discover Target: HTR3A

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

HTR2B Tclin Serotonin 2b (5-HT2b) receptor (10323 Activities)

Discover Target: HTR2B

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO to 25 mM and in ethanol to 10 mM
• Sensitivity: Moisture sensitive
• Molecular Weight: 511.700 g/mol
• XLogP3: 6.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 14
• Exact Mass: 511.356 Da
• Monoisotopic Mass: 511.356 Da
• Topological Polar Surface Area: 35.600 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 638.000
• 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