S26131 - Moligand™,≥99% , CAS No.296280-56-3

CAS: 296280-56-3 Cat. No.: S648688 Formula: C₃₁H₃₄N₂O₄ Molecular Weight: 498.61 PubChem CID: 9870523

GRADE & PURITY Moligand™, ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

S26131 is a potent and selective MT1 melatoninergic ligand, and the Ki values are 0.5 and 112 nM for MT1 and MT2, respectively. S26131 behaves as an MT1 and MT2 antagonist

Specifications

Specifications & Purity

Moligand™,≥99%

Biochemical and Physiological Mechanisms

S26131 (compound 5) is a potent and selective MT1 melatoninergic ligand, and the K i values are 0.5 and 112 nM for MT1 and MT2 , respectively. S26131 behaves as an MT1 and MT2 antagonist.

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

Purity

≥99%

Names and Identifiers

Canonical Smiles

CC(=O)NCCC1=CC=CC2=C1C=C(C=C2)OCCCOC3=CC4=C(C=CC=C4CCNC(=O)C)C=C3

IUPAC Name

N-[2-[7-[3-[8-(2-acetamidoethyl)naphthalen-2-yl]oxypropoxy]naphthalen-1-yl]ethyl]acetamide

InChIKey

NSXBZYDTTKLTOH-UHFFFAOYSA-N

INCHI

1S/C31H34N2O4/c1-22(34)32-16-14-26-8-3-6-24-10-12-28(20-30(24)26)36-18-5-19-37-29-13-11-25-7-4-9-27(31(25)21-29)15-17-33-23(2)35/h3-4,6-13,20-21H,5,14-19H2,1-2H3,(H,32,34)(H,33,35)

Isomeric SMILES

CC(=O)NCCC1=CC=CC2=C1C=C(C=C2)OCCCOC3=CC4=C(C=CC=C4CCNC(=O)C)C=C3

PubChem CID

9870523

Molecular Weight

498.61

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid amides
          • Level6 Acetamides
            • Level7 N-acetyl-2-arylethylamines

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid amides - Acetamides
• Direct Parent: N-acetyl-2-arylethylamines
• Alternative Parents: Naphthalenes Phenol ethers Alkyl aryl ethers Secondary carboxylic acid amides Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: N-acetyl-2-arylethylamine - Naphthalene - Phenol ether - Alkyl aryl ether - Benzenoid - Secondary carboxylic acid amide - Ether - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acetyl-2-arylethylamines. These are compounds containing an acetamide group that is N-linked to an arylethylamine.
• 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)

MTNR1A Tclin Melatonin receptor type 1A (4 Activities)

Discover Target: MTNR1A

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

MTNR1A Tclin Melatonin receptor 1A (2519 Activities)

Discover Target: MTNR1A

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

Associated Targets(non-human)

Melatonin receptor 1B (19 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

• Solubility: DMSO : 31.25 mg/mL (62.67 mM; ultrasonic and warming and heat to 60°C)
• Molecular Weight: 498.600 g/mol
• XLogP3: 5.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 12
• Exact Mass: 498.252 Da
• Monoisotopic Mass: 498.252 Da
• Topological Polar Surface Area: 76.700 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 657.000
• 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