ICI-89406 - Moligand™, ≥98% , Antagonist of β 1-adrenoceptor, CAS No.53671-71-9, Antagonist of β 1-adrenoceptor

CAS: 53671-71-9 Cat. No.: I610926 Summenformel: C₁₉H₂₂N₄O₃ Molekulargewicht: 354.40

GRADE & PURITY Moligand™, ≥98%

Synonyms

HY-15726 | SR-01000597450 | BRD-A03359064-001-01-5 | Cuminaldehyd | ICI89406;ICI-89406 | HMS3414I15 | HMS3678I15 | p-Cymen-7-ol, 8CI | SR-01000597450-1 | GTPL12581 | 1-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-phenylurea | AS-56053 | Urea,N-[

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

ICI 89406 is a selective β1 adrenergic receptor antagonist amenable to labelling with positron emitters, for PET

Specifications

Synonyme

HY-15726 | SR-01000597450 | BRD-A03359064-001-01-5 | Cuminaldehyd | ICI89406;ICI-89406 | HMS3414I15 | HMS3678I15 | p-Cymen-7-ol, 8CI | SR-01000597450-1 | GTPL12581 | 1-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-phenylurea | AS-56053 | Urea,N-[

Spezifikationen & Reinheit

Moligand™, ≥98%

Storage

Protected from light,Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Note

Moligand™

Aktionsart

ANTAGONIST

Mechanismus der Wirkung

Antagonist of β 1-adrenoceptor

Reinheit

≥98%

Produkteigenschaften

pKa

pKₐ: 12.29, pKₐ: 8.76

Namen und Kennungen

Pubchem Sid

528764865

Kanonisches Lächeln

C1=CC=C(C=C1)NC(=O)NCCNCC(COC2=CC=CC=C2C#N)O

IUPAC Name

1-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-phenylurea

InChIKey

HTLWRKRZKFAAAH-UHFFFAOYSA-N

INCHI

1S/C19H22N4O3/c20-12-15-6-4-5-9-18(15)26-14-17(24)13-21-10-11-22-19(25)23-16-7-2-1-3-8-16/h1-9,17,21,24H,10-11,13-14H2,(H2,22,23,25)

Isomere SMILES

C1=CC=C(C=C1)NC(=O)NCCNCC(COC2=CC=CC=C2C#N)O

Alternative CAS-Nummer

53671-71-9

MeSH-Eintrag

ICI 89 406;ICI 89,406;ICI 89406;ICI-89406

Molekulargewicht

354.40

Reaxy-Rn

2904706

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2904706&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Benzonitriles Alkyl aryl ethers Secondary alcohols Isoureas 1,2-aminoalcohols Propargyl-type 1,3-dipolar organic compounds Nitriles Dialkylamines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Benzonitrile - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - 1,2-aminoalcohol - Isourea - Secondary alcohol - Carboximidic acid derivative - Secondary aliphatic amine - Ether - Organic 1,3-dipolar compound - Carbonitrile - Nitrile - Propargyl-type 1,3-dipolar organic compound - Secondary amine - Alcohol - Organic oxygen compound - Amine - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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

Zugehörige Ziele (menschlich)

ADRB1 Tclin Beta-1 adrenergic receptor (0 Activities)

Discover Target: ADRB1

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

ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)

Discover Target: ABL1

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

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

ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)

Discover Target: ADRA2A

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

AGTR1 Tclin Type-1 angiotensin II receptor (5176 Activities)

Discover Target: AGTR1

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

GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

Discover Target: GSK3B

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

CSNK1D Tchem Casein kinase I delta (4546 Activities)

Discover Target: CSNK1D

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

S1PR1 Tclin Sphingosine 1-phosphate receptor Edg-1 (5806 Activities)

Discover Target: S1PR1

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

CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)

Discover Target: CDK2

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

C5AR1 Tclin C5a anaphylatoxin chemotactic receptor (2677 Activities)

Discover Target: C5AR1

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

AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)

Discover Target: AURKA

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

U2OS (164939 Activities)

Explore this target

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

CX3CR1 Tchem C-X3-C chemokine receptor 1 (1686 Activities)

Discover Target: CX3CR1

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

FPR2 Tchem Lipoxin A4 receptor (3472 Activities)

Discover Target: FPR2

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

FFAR4 Tchem G-protein coupled receptor 120 (2999 Activities)

Discover Target: FFAR4

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

BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)

Discover Target: BRD4

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

GPR35 Tchem G-protein coupled receptor 35 (2643 Activities)

Discover Target: GPR35

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

TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)

Discover Target: TRIM24

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

BRPF1 Tchem Peregrin (2217 Activities)

Discover Target: BRPF1

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

HEK-293T (167025 Activities)

Explore this target

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

Zugehörige Ziele (nicht menschlich)

Aplnr Apelin receptor (201 Activities)

Discover Target: Aplnr

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

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Fgfr3 Fibroblast growth factor receptor 3 (21 Activities)

Discover Target: Fgfr3

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Gpr119 Glucose-dependent insulinotropic receptor (270 Activities)

Discover Target: Gpr119

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

SARS-CoV-2 (38078 Activities)

Explore this target

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Empfindlichkeit: Light sensitive
• Brechungsindex: n20D1.61 (Predicted)
• Siedepunkt (°C): ~575.0° C at 760 mmHg (Predicted)
• Schmelzpunkt (°C): 235.84° C (Predicted)
• Molekulargewicht: 354.400 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 354.169 Da
• Monoisotopic Mass: 354.169 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 459.000
• 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