(-)-Ro 363 - Moligand™ , Agonist of β 1-adrenoceptor, CAS No.74513-77-2, Agonist of β 1-adrenoceptor

CAS: 74513-77-2 Cat. No.: R613244 PubChem CID: 156297

GRADE & PURITY Moligand™

Synonyms

4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]benzene-1,2-diol | Q27088585 | 4-(3-(3,4-dimethoxyphenethylamino)-2-hydroxypropoxy)benzene-1,2-diol | 1-(3,4-Dimethoxyphenethylamino)-3-(3,4-dihydroxyphenoxy)-2-propanol | AKOS030524977 | SB82913 |

Storage

Room temperature

Specifications

Synonymes

4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]benzene-1,2-diol | Q27088585 | 4-(3-(3,4-dimethoxyphenethylamino)-2-hydroxypropoxy)benzene-1,2-diol | 1-(3,4-Dimethoxyphenethylamino)-3-(3,4-dihydroxyphenoxy)-2-propanol | AKOS030524977 | SB82913 |

Spécifications et pureté

Moligand™

Conditions de stockage de stockage

Room temperature

Grade

Moligand™

Type d'action

AGONIST

Mécanisme d'action

Agonist of β 1-adrenoceptor

Noms et identifiants

• Sourires canoniques: COC1=C(C=C(C=C1)CCNCC(COC2=CC(=C(C=C2)O)O)O)OC
• IUPAC Name: 4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]benzene-1,2-diol
• InChIKey: RFNBEBPVKCJZPV-UHFFFAOYSA-N
• INCHI: 1S/C19H25NO6/c1-24-18-6-3-13(9-19(18)25-2)7-8-20-11-14(21)12-26-15-4-5-16(22)17(23)10-15/h3-6,9-10,14,20-23H,7-8,11-12H2,1-2H3
• Isomères SMILES: COC1=C(C=C(C=C1)CCNCC(COC2=CC(=C(C=C2)O)O)O)OC
• CAS alternatif: 74513-77-2
• PubChem CID: 156297
• Termes d'entrée MeSH: 1,2-Benzenediol, 4-(3-((2-(3,4-dimethoxyphenyl)ethyl)amino)-2-hydroxypropoxy)-, (+-)-;1-(3,4-dimethoxyphenethylamino)-3-(3,4-dihydroxyphenoxy)-2-propanol;Ro 363;Ro-363;RO363

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Methoxybenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Phenethylamines 4-alkoxyphenols Phenoxy compounds Catechols Anisoles Aralkylamines Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Secondary alcohols 1,2-aminoalcohols Dialkylamines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-dimethoxybenzene - Dimethoxybenzene - 4-alkoxyphenol - Phenethylamine - Phenoxy compound - Phenol ether - Catechol - Anisole - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Phenol - Alkyl aryl ether - Secondary alcohol - 1,2-aminoalcohol - Secondary amine - Ether - Secondary aliphatic amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• 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)

ADRB1 Tclin Beta-1 adrenergic receptor (1 Activities)

Discover Target: ADRB1

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

Propriétés chimiques et physiques

• Poids moléculaire: 363.400 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 10
• Exact Mass: 363.168 Da
• Monoisotopic Mass: 363.168 Da
• Topological Polar Surface Area: 100.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 385.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1