ACT 335827 - Moligand™, ≥98%(HPLC) , Antagonist of OX 1 receptor;Antagonist of OX 2 receptor, CAS No.1354039-86-3, Antagonist of OX 1 receptor;Antagonist of OX 2 receptor

CAS: 1354039-86-3 Cat. No.: A288615 Formule: C₃₁H₃₈N₂O₅ Poids moléculaire: 518.64 PubChem CID: 54765113

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

HY-108683 | GTPL9122 | (aR,1S)-1-[(3,4-Dimethoxyphenyl)methyl]-3,4-dihydro-6,7-dimethoxy-N-(1-methylethyl)-a-phenyl-2(1H)-isoquinolineacetamide | (2R)-2-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-isopropyl-2-phe

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonymes

HY-108683 | GTPL9122 | (aR,1S)-1-[(3,4-Dimethoxyphenyl)methyl]-3,4-dihydro-6,7-dimethoxy-N-(1-methylethyl)-a-phenyl-2(1H)-isoquinolineacetamide | (2R)-2-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-isopropyl-2-phe

Spécifications et pureté

Moligand™, ≥98%(HPLC)

Mécanismes biochimiques et physiologiques

Potent and selective orexin OX1receptor antagonist (Kbvalues are 41 and 560 nM for OX1and OX2receptors respectively). Elicits anxiolytic effectsin vivo. Brain penetrant and orally available.

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

ANTAGONIST

Mécanisme d'action

Antagonist of OX 1 receptor;Antagonist of OX 2 receptor

Pureté

≥98%(HPLC)

Noms et identifiants

• Sourires canoniques: CC(C)NC(=O)C(C1=CC=CC=C1)N2CCC3=CC(=C(C=C3C2CC4=CC(=C(C=C4)OC)OC)OC)OC
• IUPAC Name: (2R)-2-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenyl-N-propan-2-ylacetamide
• InChIKey: HXHOBPVRRPCTLG-SETSBSEESA-N
• INCHI: 1S/C31H38N2O5/c1-20(2)32-31(34)30(22-10-8-7-9-11-22)33-15-14-23-18-28(37-5)29(38-6)19-24(23)25(33)16-21-12-13-26(35-3)27(17-21)36-4/h7-13,17-20,25,30H,14-16H2,1-6H3,(H,32,34)/t25-,30+/m0/s1
• Isomères SMILES: CC(C)NC(=O)[C@@H](C1=CC=CC=C1)N2CCC3=CC(=C(C=C3[C@@H]2CC4=CC(=C(C=C4)OC)OC)OC)OC
• CAS alternatif: 1354039-86-3
• PubChem CID: 54765113
• Termes d'entrée MeSH: 2-(1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-N-isopropyl-2-phenylacetamide;ACT-335827
• Poids moléculaire: 518.64

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Isoquinolines and derivatives
      • Subclass Benzylisoquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Isoquinolines and derivatives
• Subclass: Benzylisoquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzylisoquinolines
• Alternative Parents: Alpha amino acid amides Tetrahydroisoquinolines Phenylacetamides Dimethoxybenzenes Phenoxy compounds Anisoles Aralkylamines Alkyl aryl ethers Trialkylamines Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzylisoquinoline - Alpha-amino acid amide - Alpha-amino acid or derivatives - Tetrahydroisoquinoline - Phenylacetamide - Dimethoxybenzene - O-dimethoxybenzene - Methoxybenzene - Anisole - Phenol ether - Phenoxy compound - Aralkylamine - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Amino acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Ether - Carboxylic acid derivative - Organic oxygen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached.
• 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

Cibles associées (humaines)

HCRTR1 Tclin Orexin receptor type 1 (4 Activities)

Discover Target: HCRTR1

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

HCRTR2 Tclin Orexin receptor type 2 (0 Activities)

Discover Target: HCRTR2

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

HCRTR1 Tclin Orexin receptor 1 (5435 Activities)

Discover Target: HCRTR1

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

HCRTR2 Tclin Orexin receptor 2 (5902 Activities)

Discover Target: HCRTR2

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Solvent:DMSO, Max Conc. mg/mL: 51.86, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 51.86, Max Conc. mM: 100
• Poids moléculaire: 518.600 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 10
• Exact Mass: 518.278 Da
• Monoisotopic Mass: 518.278 Da
• Topological Polar Surface Area: 69.300 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 729.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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

Foire aux questions

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1354039-86-3, the molecular formula is C31H38N2O5, and the molecular weight is 518.64 g/mol. InChIKey HXHOBPVRRPCTLG-SETSBSEESA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.