SR59230A - Moligand™, ≥98% , Antagonist of β 1-adrenoceptor;Antagonist of β 2-adrenoceptor;Antagonist of β 3-adrenoceptor, CAS No.174689-39-5, Antagonist of β 1-adrenoceptor;Antagonist of β 2-adrenoceptor;Antagonist of β 3-adrenoceptor

CAS: 174689-39-5 Cat. No.: S412563 분자식: C₂₃H₂₉NO₆ 분자량: 415.48 PubChem CID: 9888075

GRADE & PURITY Moligand™, ≥98%

Synonyms

AKOS040739229 | EX-A3983 | HMS2230O06 | HY-100672 | MLS002172481 | 3-(2-ethylphenoxy)-1-(1,2,3,4-tetrahydronaphth-1-ylamino)-2-propanol oxalate | D81021 | SR 59230A oxalate salt | MFCD00940163 | UNII-Z4G2GB3YHU | (S)-1-(2-ethylphenoxy)-3-((S)-1,2,3,4-tetr

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Information

SR59230A is a blood-brain barrier penetrating, potent and selective antagonist ofβ3-adrenergic receptorwith IC50 of 40 nM, 408 nM, and 648 nM for β3, β1, and β2 receptors, respectively.

Targets

β3-adrenergic receptor (Cell-free assay); β1-adrenergic receptor (Cell-free assay); β2-adrenergic receptor (Cell-free assay) 40 nM; 408 nM; 648 nM

Specifications

동의어

AKOS040739229 | EX-A3983 | HMS2230O06 | HY-100672 | MLS002172481 | 3-(2-ethylphenoxy)-1-(1,2,3,4-tetrahydronaphth-1-ylamino)-2-propanol oxalate | D81021 | SR 59230A oxalate salt | MFCD00940163 | UNII-Z4G2GB3YHU | (S)-1-(2-ethylphenoxy)-3-((S)-1,2,3,4-tetr

사양 및 순도

Moligand™, ≥98%

생화학 및 생리적 메커니즘

SR59230A is a blood-brain barrier penetrating, potent and selective antagonist of β3-adrenergic receptor with IC50 of 40 nM, 408 nM, and 648 nM for β3, β1, and β2 receptors, respectively.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

ANTAGONIST

작동 메커니즘

Antagonist of β 1-adrenoceptor;Antagonist of β 2-adrenoceptor;Antagonist of β 3-adrenoceptor

순수함

≥98%

이름과 식별자

• Pubchem Sid: 504765049
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765049
• 정식 스마일: CCC1=CC=CC=C1OCC(CNC2CCCC3=CC=CC=C23)O.C(=O)(C(=O)O)O
• IUPAC Name: (2S)-1-(2-ethylphenoxy)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-ol;oxalic acid
• InChIKey: XTBQNQMNFXNGLR-MKSBGGEFSA-N
• INCHI: 1S/C21H27NO2.C2H2O4/c1-2-16-8-4-6-13-21(16)24-15-18(23)14-22-20-12-7-10-17-9-3-5-11-19(17)20;3-1(4)2(5)6/h3-6,8-9,11,13,18,20,22-23H,2,7,10,12,14-15H2,1H3;(H,3,4)(H,5,6)/t18-,20-;/m0./s1
• 이성체 SMILES: CCC1=CC=CC=C1OC[C@H](CN[C@H]2CCCC3=CC=CC=C23)O.C(=O)(C(=O)O)O
• WGK 독일: 3
• PubChem CID: 9888075
• 분자량: 415.48

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Tetralins

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Tetralins
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetralins
• Alternative Parents: Phenoxy compounds Phenol ethers Aralkylamines Alkyl aryl ethers Dicarboxylic acids and derivatives Secondary alcohols 1,2-aminoalcohols Dialkylamines Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Tetralin - Phenoxy compound - Phenol ether - Alkyl aryl ether - Aralkylamine - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - 1,2-aminoalcohol - Secondary alcohol - Carboxylic acid derivative - Secondary amine - Carboxylic acid - Secondary aliphatic amine - Ether - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Amine - Organic oxygen compound - Alcohol - Aromatic homopolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.
• 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

관련 대상(인간)

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 (0 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)

PTH1R Tclin Parathyroid hormone receptor (47172 Activities)

Discover Target: PTH1R

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

GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

Discover Target: GLP1R

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

HepG2 (196354 Activities)

Explore this target

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

KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)

Discover Target: KDM4A

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

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

Discover Target: SMAD3

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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

BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)

Discover Target: BAZ2B

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

ATXN2 Tbio Ataxin-2 (54410 Activities)

Discover Target: ATXN2

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

관련 대상(비인간)

Plasmodium falciparum (966862 Activities)

Explore this target

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Solubility (25°C) In vitro DMSO: 83 mg/mL (199.76 mM); Ethanol: 10 mg/mL (24.06 mM); Water: Insoluble
• 감도: Moisture sensitive
• 분자량: 415.500 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 415.199 Da
• Monoisotopic Mass: 415.199 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 433.000
• 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: 2

XLogP3

참고 문헌

1. Huijian Chen, Pengxin Liu, Ruitao Yu, Nabijan Mohammadtursun, Ainiwaer Aikemu, Xinzhou Yang.  (2024)  Swertiamarin ameliorates type 2 diabetes by activating ADRB3/UCP1 thermogenic signals in adipose tissue.  PHYTOMEDICINE,      [PMID:39515102] [10.1016/j.phymed.2024.156190]