AG 825 - ≥96% , CAS No.149092-50-2

CAS: 149092-50-2 Cat. No.: A275317 Summenformel: C₁₉H₁₅N₃O₃S₂ Molekulargewicht: 397.47

GRADE & PURITY ≥96%

Synonyms

(E)-3-(3-((benzo[d]thiazol-2-ylthio)methyl)-4-hydroxy-5-methoxyphenyl)-2-cyanoacrylamide | SR-01000597586 | HMS1362L03 | Q27145279 | 5-[(Benzothiazol-2-yl)thiomethyl]-4-hydroxy-3-methoxybenzylidenecyanoacetamide | AG 825 | CCG-100612 | IDI1_002186 | Tyrph

Storage

Protected from light,Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Übersicht

Product description：

AG-825 (Tyrphostin AG-825) is a selective and ATP-competitive ErbB2 inhibitor which suppresses tyrosine phosphorylation, with an IC50 of 0.35 μM. AG-825 displays anti-cancer activity[1][2][3]. AG825 significantly accelerates apoptosis of human neutrophils[4]. AG-825 is a potential agent for overcoming Mn-induced neurotoxicity or AD development.

Application：

Tyrphostin AG 825 has been used to study its effects on iodide uptake in EMT6 cells.

Specifications

Synonyme

(E)-3-(3-((benzo[d]thiazol-2-ylthio)methyl)-4-hydroxy-5-methoxyphenyl)-2-cyanoacrylamide | SR-01000597586 | HMS1362L03 | Q27145279 | 5-[(Benzothiazol-2-yl)thiomethyl]-4-hydroxy-3-methoxybenzylidenecyanoacetamide | AG 825 | CCG-100612 | IDI1_002186 | Tyrph

Spezifikationen & Reinheit

≥96%

Biochemische und physiologische Mechanismen

Selective ErbB2 inhibitor (IC 50 values are 0.15 and 19 μM at ErbB2 and ErbB1, respectively). Suppresses IL-6 induced STAT3 activation. Shows antiproliferative effects. Shows antitumor effects in vivo.

Quelle

Synthetic

Storage

Protected from light,Store at -20°C,Desiccated

Verschickt in

Ice chest + Ice pads

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

Aktionsart

INHIBITOR

Hinweis

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Reinheit

≥96%

Namen und Kennungen

• Kanonisches Lächeln: COC1=CC(=CC(=C1O)CSC2=NC3=CC=CC=C3S2)C=C(C#N)C(=O)N
• IUPAC Name: (E)-3-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-hydroxy-5-methoxyphenyl]-2-cyanoprop-2-enamide
• InChIKey: KXDONFLNGBQLTN-WUXMJOGZSA-N
• INCHI: 1S/C19H15N3O3S2/c1-25-15-8-11(6-12(9-20)18(21)24)7-13(17(15)23)10-26-19-22-14-4-2-3-5-16(14)27-19/h2-8,23H,10H2,1H3,(H2,21,24)/b12-6+
• Isomere SMILES: COC1=CC(=CC(=C1O)CSC2=NC3=CC=CC=C3S2)/C=C(\C#N)/C(=O)N
• Molekulargewicht: 397.47
• Reaxy-Rn: 14612999
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14612999&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Klasse Cinnamic acids and derivatives
      • Subclass Hydroxycinnamic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: Cinnamic acids and derivatives
• Subclass: Hydroxycinnamic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxycinnamic acids and derivatives
• Alternative Parents: Cinnamic acid amides Methoxyphenols Benzothiazoles Anisoles Methoxybenzenes Phenoxy compounds Alkylarylthioethers Alkyl aryl ethers Heteroaromatic compounds Thiazoles Primary carboxylic acid amides Nitriles Sulfenyl compounds Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cinnamic acid amide - Hydroxycinnamic acid or derivatives - Methoxyphenol - 1,3-benzothiazole - Anisole - Phenoxy compound - Aryl thioether - Phenol ether - Methoxybenzene - Alkylarylthioether - Alkyl aryl ether - Phenol - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Azole - Thiazole - Carboxamide group - Primary carboxylic acid amide - Thioether - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Sulfenyl compound - Ether - Carbonitrile - Nitrile - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. These are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated.
• External Descriptors: aromatic ether - benzothiazoles - phenols - nitrile - organic sulfide - enamide

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

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CYP2D6 Tclin Cytochrome P450 2D6 (1 Activities)

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

EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)

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

ERBB2 Tclin Receptor protein-tyrosine kinase erbB-2 (7851 Activities)

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

JAK2 Tclin Tyrosine-protein kinase JAK2 (12915 Activities)

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

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

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

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

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

TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

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HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)

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

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

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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)

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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HCC1954 (381 Activities)

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HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)

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

USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)

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

MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

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

ERBB2 Tclin Epidermal growth factor receptor and ErbB2 (HER1 and HER2) (186 Activities)

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

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Hdac6 Histone deacetylase 6 (222 Activities)

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

lef Anthrax lethal factor (7585 Activities)

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GCN5 Histone acetyltransferase GCN5 (89 Activities)

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

rep Replicase polyprotein 1ab (378 Activities)

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

Mapt Microtubule-associated protein tau (6 Activities)

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

Rorc Nuclear receptor ROR-gamma (89407 Activities)

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

FTL Ferritin light chain (43324 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in DMSO to 100 mM
• Empfindlichkeit: light sensitive
• Molekulargewicht: 397.500 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 397.055 Da
• Monoisotopic Mass: 397.055 Da
• Topological Polar Surface Area: 163.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 621.000
• 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: 1