(+/-)-Pronethalol , Beta-2 adrenergic receptor antagonist, CAS No.54-80-8, Beta-2 adrenergic receptor antagonist

CAS: 54-80-8 Cat. No.: P337278 Molecular Weight: 229.32 PubChem CID: 4930

Synonyms

NCGC00024809-03 | 2-(isopropylamino)-1-(naphthalen-2-yl)ethanol | AKOS010125625 | Pronetalolum [INN-Latin] | UNII-XBP4RT1IMQ | AY-6204 FREE BASE | Pronetalolum | AY-6204 HCl | NETH | Q6479083 | Spectrum2_001570 | 1-(naphthalen-2-yl)-2-(propan-2-ylamino)et

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

NCGC00024809-03 | 2-(isopropylamino)-1-(naphthalen-2-yl)ethanol | AKOS010125625 | Pronetalolum [INN-Latin] | UNII-XBP4RT1IMQ | AY-6204 FREE BASE | Pronetalolum | AY-6204 HCl | NETH | Q6479083 | Spectrum2_001570 | 1-(naphthalen-2-yl)-2-(propan-2-ylamino)et

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.

Action Type

ANTAGONIST

Mechanism of action

Beta-2 adrenergic receptor antagonist

Product Properties

• ALogP: 3

Names and Identifiers

• Canonical Smiles: CC(C)NCC(C1=CC2=CC=CC=C2C=C1)O
• IUPAC Name: 1-naphthalen-2-yl-2-(propan-2-ylamino)ethanol
• InChIKey: HRSANNODOVBCST-UHFFFAOYSA-N
• INCHI: 1S/C15H19NO/c1-11(2)16-10-15(17)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11,15-17H,10H2,1-2H3
• Isomeric SMILES: CC(C)NCC(C1=CC2=CC=CC=C2C=C1)O
• PubChem CID: 4930
• Molecular Weight: 229.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Aralkylamines Secondary alcohols 1,2-aminoalcohols Dialkylamines Organopnictogen compounds Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Naphthalene - Aralkylamine - 1,2-aminoalcohol - Secondary alcohol - Secondary aliphatic amine - Secondary amine - Alcohol - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic alcohol - Hydrocarbon derivative - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• External Descriptors: naphthalenes

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)

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

Huh-7 (12904 Activities)

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

ADRB1 Tclin Adrenergic receptor beta (1214 Activities)

Discover Target: ADRB1

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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Plasmodium falciparum (966862 Activities)

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

Felis catus (3858 Activities)

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 229.320 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 229.147 Da
• Monoisotopic Mass: 229.147 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 229.000
• 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

References

1. Xiaoqi Weng, Jing Zhang, Yunxuan Duan, Jing Chen, Yuanting Zhu, Chen Xiao, Yong Zuo.  (2024)  A novel agar gel-based colorimetric test tube for visual detection of nitrite in pickled mustards.  JOURNAL OF FOOD COMPOSITION AND ANALYSIS,      [PMID:] [10.1016/j.jfca.2024.106122]