GDC-0623 - Moligand™, ≥97% , Inhibitor of mitogen-activated protein kinase kinase 1, CAS No.1168091-68-6, Inhibitor of mitogen-activated protein kinase kinase 1

CAS: 1168091-68-6 Cat. No.: G413780 Fórmula: C₁₆H₁₄FIN₄O₃ Peso molecular: 456.21

GRADE & PURITY Moligand™, ≥97%

Synonyms

5-(2-Fluoro-4-iodophenylamino)-imidazo[15-a]pyridine-6-carboxylic acid (2-hydroxyethoxy)-amide | B1349 | NCGC00254384-01 | UNII-HW67545I4Q | GDC 0623 | 5-((2-FLUORO-4-IODOPHENYL)AMINO)-N-(2-HYDROXYETHOXY)IMIDAZO[1,5-A]PYRIDINE-6-CARBOXAMIDE | Conac H | MF

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Information

GDC-0623 (G-868) is a potent and ATP-uncompetitiveMEK1inhibitor withKiof 0.13 nM. Phase 1.

Targets

MEK1 0.13 nM

In vitro

In a panel of mutant cancer cell lines, GDC-0623 inhibits cellular proliferation with EC50 of 4 nM, 53 nM, 11 nM, 18 nM and 94 nM for A375 (BRAFV600E), HCT116 (KRASG13D), COLO 205 (V600E), HT-29 (V600E), and HCT116 (G13D) cells, respectively. In isogenic KRAS HCT116 and mutant KRAS SW620 colon cells, GDC-0623 upregulates BIM via its loss of phosphorylation at Ser69. GDC-0623 plus ABT-263 induces a synergistic cell apoptosis.

In vivo

GDC-0623 (40 mg/kg, p.o.) causes potent tumor growth inhibition (TGI) in mouse MiaPaCa-2 (120%), A375 (102%) and HCT116 (115%) xenografts.

Cell Research(from reference)

Cell lines：A375 (BRAFV600E), HCT116 (KRASG13D), COLO 205 (V600E), HT-29 (V600E), and HCT116 (G13D) cells 

Incubation Time：24 hours 

Specifications

Sinónimos

5-(2-Fluoro-4-iodophenylamino)-imidazo[15-a]pyridine-6-carboxylic acid (2-hydroxyethoxy)-amide | B1349 | NCGC00254384-01 | UNII-HW67545I4Q | GDC 0623 | 5-((2-FLUORO-4-IODOPHENYL)AMINO)-N-(2-HYDROXYETHOXY)IMIDAZO[1,5-A]PYRIDINE-6-CARBOXAMIDE | Conac H | MF

Especificações e pureza

Moligand™, ≥97%

Mecanismos bioquímicos e fisiológicos

GDC-0623 (G-868) is a potent and ATP-uncompetitive MEK1 inhibitor with K_i of 0.13 nM. Phase 1.

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

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 mitogen-activated protein kinase kinase 1

Pureza

≥97%

Propriedades do produto

ALogP

2.284

hba_count

3

Contagem HBD

3

Ligação rotativa

6

Nomes e identificadores

Pubchem Sid

528764585

Sorrisos canónicos

C1=CC(=C(C=C1I)F)NC2=C(C=CC3=CN=CN32)C(=O)NOCCO

IUPAC Name

5-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)imidazo[1,5-a]pyridine-6-carboxamide

InChIKey

RFWVETIZUQEJEF-UHFFFAOYSA-N

INCHI

1S/C16H14FIN4O3/c17-13-7-10(18)1-4-14(13)20-15-12(16(24)21-25-6-5-23)3-2-11-8-19-9-22(11)15/h1-4,7-9,20,23H,5-6H2,(H,21,24)

SMILES isoméricas

C1=CC(=C(C=C1I)F)NC2=C(C=CC3=CN=CN32)C(=O)NOCCO

CAS alternativo

1168091-68-6

Termos de entrada MeSH

GDC-0623

Peso molecular

456.21

Reaxy-Rn

19367866

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19367866&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Imidazopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Imidazopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidazopyridines
• Alternative Parents: Pyridinecarboxamides Aniline and substituted anilines Aminopyridines and derivatives Fluorobenzenes Iodobenzenes Aryl fluorides Aryl iodides N-substituted imidazoles Heteroaromatic compounds Vinylogous amides Amino acids and derivatives Secondary amines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Primary alcohols Organic oxides Organofluorides Organoiodides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Imidazopyridine - Pyridinecarboxamide - Pyridine carboxylic acid or derivatives - Aniline or substituted anilines - Aminopyridine - Fluorobenzene - Halobenzene - Iodobenzene - Aryl fluoride - Aryl halide - Aryl iodide - Monocyclic benzene moiety - N-substituted imidazole - Pyridine - Benzenoid - Vinylogous amide - Heteroaromatic compound - Azole - Imidazole - Amino acid or derivatives - Secondary amine - Azacycle - Carboxylic acid derivative - Organooxygen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organohalogen compound - Primary alcohol - Organofluoride - Organoiodide - Alcohol - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Descrição: 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

Alvos associados (humanos)

KCNH2 Tclin Potassium voltage-gated channel subfamily H member 2 (1 Activities)

Discover Target: KCNH2

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

MAP2K1 Tclin Dual specificity mitogen-activated protein kinase kinase 1 (1 Activities)

Discover Target: MAP2K1

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

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

A-375 (9258 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

Liver (3974 Activities)

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

Alvos associados (não humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

MDCK (10148 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)

Discover Target: rep

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

Plasma (328 Activities)

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

Liver microsome (341 Activities)

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solubility (25°C) In vitro DMSO: 91 mg/mL warmed with 50ºC Water: bath (199.46 mM); Ethanol: 6 mg/mL warmed with 50ºC Water: bath (13.15 mM); Water: ˂1 mg/mL
• DMSO (mg/mL) Solubilidade máxima: 91
• DMSO (mM) Solubilidade máxima: 199.4695425
• Água (mg/mL) Solubilidade máxima: ＜1
• Peso molecular: 456.210 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 456.009 Da
• Monoisotopic Mass: 456.009 Da
• Topological Polar Surface Area: 87.900 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 461.000
• 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