ETC-206 (AUM 001) - Moligand™, 10mM in DMSO , Inhibitor of MAPK interacting serine/threonine kinase 1;Inhibitor of MAPK interacting serine/threonine kinase 2, CAS No.1464151-33-4, Inhibitor of MAPK interacting serine/threonine kinase 1;Inhibitor of MAPK interacting serine/threonine kinase 2

CAS: 1464151-33-4 Cat. No.: E421695 Fórmula: C₂₅H₂₀N₄O₂ Peso molecular: 408.45

GRAU & PUREZA Moligand™, 10mM in DMSO

Synonyms

HY-112424 | F88611 | AUM001 | AUM-001 | s6658 | MND3WX2R7I | MS-27017 | 4-{6-[4-(morpholine-4-carbonyl)phenyl]imidazo[1,2- a]pyridin-3-yl}benzonitrile | UNII-MND3WX2R7I | tinodasertib [INN] | compound 48 [PMID: 29683667] | ETC-206 (AUM 001) | M03858 | AKO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Visão geral

Information

ETC-206 (AUM 001) ETC-206 (AUM 001, ETC-1907206) is an orally available highly selective small-molecule MNK 1/2 inhibitor with IC50s of 64 nM and 86 nM, respectively.

Targets

MNK1 (Cell-free assay); MNK2 (Cell-free assay) 64 nM; 86 nM

Especificações

Sinónimos

HY-112424 | F88611 | AUM001 | AUM-001 | s6658 | MND3WX2R7I | MS-27017 | 4-{6-[4-(morpholine-4-carbonyl)phenyl]imidazo[1,2- a]pyridin-3-yl}benzonitrile | UNII-MND3WX2R7I | tinodasertib [INN] | compound 48 [PMID: 29683667] | ETC-206 (AUM 001) | M03858 | AKO

Especificações e pureza

Moligand™, 10mM in DMSO

Mecanismos bioquímicos e fisiológicos

ETC-206 (AUM 001, ETC-1907206) is an orally available highly selective small-molecule MNK 1/2 inhibitor with IC50s of 64 nM and 86 nM, respectively.

Condições de armazenamento de armazenamento

Store at -80°C

Enviado em

Dry ice packs + Cold packs

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Grau

Moligand™

Tipo de ação

INHIBITOR

Mecanismo de ação

Inhibitor of MAPK interacting serine/threonine kinase 1;Inhibitor of MAPK interacting serine/threonine kinase 2

Propriedades do produto

ALogP

3.016

hba_count

3

Ligação rotativa

3

Nomes e identificadores

Pubchem Sid

528764372

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528764372

Sorrisos canónicos

C1COCCN1C(=O)C2=CC=C(C=C2)C3=CN4C(=NC=C4C5=CC=C(C=C5)C#N)C=C3

IUPAC Name

4-[6-[4-(morpholine-4-carbonyl)phenyl]imidazo[1,2-a]pyridin-3-yl]benzonitrile

InChIKey

FWRFPHJSGLYXTD-UHFFFAOYSA-N

INCHI

1S/C25H20N4O2/c26-15-18-1-3-20(4-2-18)23-16-27-24-10-9-22(17-29(23)24)19-5-7-21(8-6-19)25(30)28-11-13-31-14-12-28/h1-10,16-17H,11-14H2

SMILES isoméricas

C1COCCN1C(=O)C2=CC=C(C=C2)C3=CN4C(=NC=C4C5=CC=C(C=C5)C#N)C=C3

Peso molecular

408.45

Reaxy-Rn

24007217

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24007217&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Pyridines and derivatives
      • Subclass Phenylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: Phenylimidazoles Benzamides Morpholine carboxylic acids and derivatives Imidazopyridines Imidazo[1,2-a]pyridines Benzonitriles Benzoyl derivatives N-substituted imidazoles Tertiary carboxylic acid amides Heteroaromatic compounds Azacyclic compounds Oxacyclic compounds Dialkyl ethers Nitriles Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-phenylpyridine - 5-phenylimidazole - 4-phenylimidazole - Morpholine-4-carboxylic acid or derivatives - Benzamide - Imidazopyridine - Imidazo[1,2-a]pyridine - Benzoic acid or derivatives - Benzonitrile - Benzoyl - N-substituted imidazole - Morpholine - Monocyclic benzene moiety - Oxazinane - Benzenoid - Azole - Heteroaromatic compound - Imidazole - Tertiary carboxylic acid amide - Carboxamide group - Oxacycle - Azacycle - Carboxylic acid derivative - Dialkyl ether - Ether - Nitrile - Carbonitrile - Organic nitrogen compound - Organic oxygen compound - Cyanide - Organic oxide - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
• 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

Alvos associados (humanos)

MKNK2 Tchem MAP kinase-interacting serine/threonine-protein kinase 2 (1 Activities)

Discover Target: MKNK2

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

MKNK1 Tchem MAP kinase-interacting serine/threonine-protein kinase 1 (1 Activities)

Discover Target: MKNK1

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

MKNK2 Tchem MAP kinase signal-integrating kinase 2 (3518 Activities)

Discover Target: MKNK2

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

K562 (73714 Activities)

Explore this target

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

P3HR-1 (52 Activities)

Explore this target

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

PBMC (10003 Activities)

Explore this target

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

MKNK1 Tchem MAP kinase-interacting serine/threonine-protein kinase MNK1 (2071 Activities)

Discover Target: MKNK1

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

MAP2K2 Tclin Dual specificity mitogen-activated protein kinase kinase; MEK1/2 (426 Activities)

Discover Target: MAP2K2

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

DOHH-2 (352 Activities)

Explore this target

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

MKNK2 Tchem MAP kinase-interacting serine/threonine-protein kinase 1/2 (155 Activities)

Discover Target: MKNK2

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

TMD8 (415 Activities)

Explore this target

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

Alvos associados (não humanos)

Mus musculus (284745 Activities)

Explore this target

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

Mecanismos de ação

Propriedades químicas e físicas

• DMSO (mg/mL) Solubilidade máxima: 82
• DMSO (mM) Solubilidade máxima: 200.758966825805
• Água (mg/mL) Solubilidade máxima: ＜1
• Peso molecular: 408.500 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 408.159 Da
• Monoisotopic Mass: 408.159 Da
• Topological Polar Surface Area: 70.600 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 668.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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: 1