ML 154 - ≥98% , CAS No.1345964-89-7

CAS: 1345964-89-7 Cat. No.: M286552 Summenformel: C₂₉H₂₆BrN₂PS Molekulargewicht: 545.47

QUALITÄT & REINHEIT ≥98%

Synonyms

NCGC 00185684 | SMR001566914 | QF6BKX96N5 | NCGC00185684-01 | 3-(Diphenylphosphorothioyl)-2-methyl-1-(3-phenylallyl)imidazo[1,2-a]pyridin-1-ium bromide | Imidazo(1,2-a)pyridinium, 3-(diphenylphosphinothioyl)-2-methyl-1-((2E)-3-phenyl-2-propen-1-yl)-, brom

Storage

Lagerung bei -20°C

Shipped In

Eistruhe + Eispads

Übersicht

neuropeptid-S-Rezeptor (NPSR)-Antagonist

Spezifikationen

Synonyme

NCGC 00185684 | SMR001566914 | QF6BKX96N5 | NCGC00185684-01 | 3-(Diphenylphosphorothioyl)-2-methyl-1-(3-phenylallyl)imidazo[1,2-a]pyridin-1-ium bromide | Imidazo(1,2-a)pyridinium, 3-(diphenylphosphinothioyl)-2-methyl-1-((2E)-3-phenyl-2-propen-1-yl)-, brom

Spezifikationen & Reinheit

≥98%

Biochemische und physiologische Mechanismen

Starker Neuropeptid-S-Rezeptor (NPSR)-Antagonist (pA2= 9,98). Hemmt die Neuropeptid-S-induzierte ERK-Phosphorylierung über cAMP-Reaktionen und Kalzium-Reaktionen (IC50-Werte sind 9,3, 22,1 und 36,5 nM). Scheint das Suchtverhalten in vivo zu modulieren

Storage

Lagerung bei -20°C

Verschickt in

Eistruhe + Eispads

Aktionsart

ANTAGONIST

Reinheit

≥98%

Namen und Kennungen

Pubchem Sid

504770873

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504770873

Kanonisches Lächeln

CC1=C([N+]2=CC=CC=C2N1CC=CC3=CC=CC=C3)P(=S)(C4=CC=CC=C4)C5=CC=CC=C5.[Br-]

IUPAC Name

[2-methyl-1-[(E)-3-phenylprop-2-enyl]imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane;bromide

InChIKey

CJAQCMBWGUOBIX-ZUQRMPMESA-M

INCHI

1S/C29H26N2PS.BrH/c1-24-29(32(33,26-17-7-3-8-18-26)27-19-9-4-10-20-27)31-22-12-11-21-28(31)30(24)23-13-16-25-14-5-2-6-15-25;/h2-22H,23H2,1H3;1H/q+1;/p-1/b16-13+;

Isomere SMILES

CC1=C([N+]2=CC=CC=C2N1C/C=C/C3=CC=CC=C3)P(=S)(C4=CC=CC=C4)C5=CC=CC=C5.[Br-]

Molekulargewicht

545.47

Reaxy-Rn

24654231

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24654231&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Imidazopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Imidazopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidazopyridines
• Alternative Parents: Imidazo[1,2-a]pyridines Styrenes Pyridinium derivatives N-substituted imidazoles Heteroaromatic compounds Organothiophosphorus compounds Azacyclic compounds Organonitrogen compounds Organic bromide salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Imidazopyridine - Imidazo[1,2-a]pyridine - Styrene - Monocyclic benzene moiety - N-substituted imidazole - Pyridine - Pyridinium - Benzenoid - Imidazole - Azole - Heteroaromatic compound - Organothiophosphorus compound - Azacycle - Hydrocarbon derivative - Organophosphorus compound - Organonitrogen compound - Organic nitrogen compound - Organic salt - Organic bromide salt - Organic cation - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as imidazopyridines. These are organic polycyclic compounds containing an imidazole ring fused to a pyridine ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
• 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)

NPSR1 Tchem Neuropeptide S receptor (4 Activities)

Discover Target: NPSR1

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

OPRM1 Tclin Mu opioid receptor (19785 Activities)

Discover Target: OPRM1

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

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

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)

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

HepG2 (196354 Activities)

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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

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

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)

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

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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

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

Rattus norvegicus (775804 Activities)

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

Npsr1 Neuropeptide S receptor (260 Activities)

Discover Target: Npsr1

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

Brain (1 Activities)

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Plasma (328 Activities)

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

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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

REL1 RNA-editing ligase 1, mitochondrial (130 Activities)

Discover Target: REL1

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Solvent:DMSO, Max Conc. mg/mL: 54.55, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 27.27, Max Conc. mM: 50
• Molekulargewicht: 545.500 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 544.074 Da
• Monoisotopic Mass: 544.074 Da
• Topological Polar Surface Area: 41.100 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 668.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 2

XLogP3

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1345964-89-7, the molecular formula is C29H26BrN2PS, and the molecular weight is 545.47 g/mol. InChIKey CJAQCMBWGUOBIX-ZUQRMPMESA-M.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.