Rafabegron , Beta-3 adrenergic receptor agonist, CAS No.244081-42-3, Beta-3 adrenergic receptor agonist

CAS: 244081-42-3 Cat. No.: R668943 Formula: C₂₁H₂₃ClN₂O₄ Peso molecolare: 402.9 PubChem CID: 5493324

Synonyms

Rafabegron | Rafabegron [INN] | AJ-9677 | TAK-677 | AD-9677 | LN3E1Q0SU2 | 2-((3-((R)-2-(((R)-2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)-1H-indol-7-yl)oxy)acetic acid | UNII-LN3E1Q0SU2 | 3-CP-2-HE-API-AA | TAK 677 | (3-((2R)-2-((2R)-2-(3-Chlorophenyl

Storage

Room temperature

Specifiche

Sinonimi

Rafabegron | Rafabegron [INN] | AJ-9677 | TAK-677 | AD-9677 | LN3E1Q0SU2 | 2-((3-((R)-2-(((R)-2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)-1H-indol-7-yl)oxy)acetic acid | UNII-LN3E1Q0SU2 | 3-CP-2-HE-API-AA | TAK 677 | (3-((2R)-2-((2R)-2-(3-Chlorophenyl

Condizioni di conservazione di stoccaggio

Room temperature

Tipo di azione

AGONIST

Meccanismo d'azione

Beta-3 adrenergic receptor agonist

Proprietà del prodotto

ALogP

1.1

Nomi e identificatori

Sorrisi canonici

CC(CC1=CNC2=C1C=CC=C2OCC(=O)O)NCC(C3=CC(=CC=C3)Cl)O

IUPAC Name

2-[[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]oxy]acetic acid

InChIKey

FHEYFIGWYQJVDR-ACJLOTCBSA-N

INCHI

1S/C21H23ClN2O4/c1-13(23-11-18(25)14-4-2-5-16(22)9-14)8-15-10-24-21-17(15)6-3-7-19(21)28-12-20(26)27/h2-7,9-10,13,18,23-25H,8,11-12H2,1H3,(H,26,27)/t13-,18+/m1/s1

Isomeri SMILES

C[C@H](CC1=CNC2=C1C=CC=C2OCC(=O)O)NC[C@@H](C3=CC(=CC=C3)Cl)O

PubChem CID

5493324

Peso molecolare

402.9

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Phenoxyacetic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxyacetic acid derivatives
• Alternative Parents: 3-alkylindoles Phenol ethers Alkyl aryl ethers Chlorobenzenes Aralkylamines Substituted pyrroles Aryl chlorides Heteroaromatic compounds Secondary alcohols 1,2-aminoalcohols Amino acids Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Azacyclic compounds Aromatic alcohols Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenoxyacetate - 3-alkylindole - Indole or derivatives - Indole - Phenol ether - Chlorobenzene - Alkyl aryl ether - Halobenzene - Aralkylamine - Aryl chloride - Substituted pyrrole - Aryl halide - Pyrrole - Heteroaromatic compound - 1,2-aminoalcohol - Secondary alcohol - Amino acid or derivatives - Amino acid - Carboxylic acid - Carboxylic acid derivative - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Secondary amine - Organoheterocyclic compound - Azacycle - Ether - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Aromatic alcohol - Hydrocarbon derivative - Organic oxide - Amine - Organic oxygen compound - Alcohol - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
• 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

Obiettivi associati (umani)

ADRB2 Tclin Beta-2 adrenergic receptor (1 Activities)

Discover Target: ADRB2

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

ADRB3 Tclin Beta-3 adrenergic receptor (2 Activities)

Discover Target: ADRB3

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

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)

ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)

Discover Target: ADRB2

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

ADRB1 Tclin Beta-1 adrenergic receptor (6630 Activities)

Discover Target: ADRB1

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Peso molecolare: 402.900 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 402.135 Da
• Monoisotopic Mass: 402.135 Da
• Topological Polar Surface Area: 94.600 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 509.000
• 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