GS-444217 - Moligand™, 10mM in DMSO , Inhibitor of mitogen-activated protein kinase kinase kinase 5, CAS No.1262041-49-5, Inhibitor of mitogen-activated protein kinase kinase kinase 5

CAS: 1262041-49-5 Cat. No.: G421098 Peso molecular: 411.46

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

GS444217 | GS 444217 | ASK1-IN-1

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

Information

GS-444217 GS-444217 (ASK1-IN-1) is a potent, selective, orally available and ATP-competitive inhibitor of ASK1 (apoptosis signal-regulating kinase 1) with IC50 of 2.87 nM.

Targets

ASK1 (Cell-free assay) 2.87 nM

Specifications

Sinónimos

GS444217 | GS 444217 | ASK1-IN-1

Especificaciones y pureza

Moligand™, 10mM in DMSO

Mecanismos bioquímicos y fisiológicos

GS-444217 (ASK1-IN-1) is a potent, selective, orally available and ATP-competitive inhibitor of ASK1 (apoptosis signal-regulating kinase 1) with IC50 of 2.87 nM.

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

INHIBITOR

Mecanismo de acción

Inhibitor of mitogen-activated protein kinase kinase kinase 5

Propiedades del producto

• ALogP: 2.587
• hba_count: 5
• Recuento HBD: 1
• Enlace rotable: 6

Nombres e identificadores

• Sonrisas canónicas: C1CC1C2=CN(C=N2)C3=CC(=NC=C3)C(=O)NC4=CC=CC(=C4)C5=NN=CN5C6CC6
• IUPAC Name: 4-(4-cyclopropylimidazol-1-yl)-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
• InChIKey: ZGCMQKWOUIMBEP-UHFFFAOYSA-N
• INCHI: 1S/C23H21N7O/c31-23(20-11-19(8-9-24-20)29-12-21(25-13-29)15-4-5-15)27-17-3-1-2-16(10-17)22-28-26-14-30(22)18-6-7-18/h1-3,8-15,18H,4-7H2,(H,27,31)
• Isómeros SMILES: C1CC1C2=CN(C=N2)C3=CC(=NC=C3)C(=O)NC4=CC=CC(=C4)C5=NN=CN5C6CC6
• Términos de entrada MeSH: 4-(4-cyclopropyl-1H-imidazol-1-yl)-N-(3-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)phenyl)picolinamide;4-(4-cyclopropylimidazol-1-yl)-N-(3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl)pyridine-2-carboxamide;Ask1-IN-1;GS-444217
• Peso molecular: 411.46
• Reaxy-Rn: 20983086
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20983086&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Phenyl-1,2,4-triazoles Pyridinecarboxamides 2-heteroaryl carboxamides N-substituted imidazoles Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aromatic anilide - Phenyl-1,2,4-triazole - Phenyltriazole - Pyridine carboxylic acid or derivatives - Pyridinecarboxamide - 2-heteroaryl carboxamide - Pyridine - N-substituted imidazole - Heteroaromatic compound - 1,2,4-triazole - Triazole - Imidazole - Azole - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.
• 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

Objetivos asociados (humanos)

MAP3K5 Tchem Mitogen-activated protein kinase kinase kinase 5 (2 Activities)

Discover Target: MAP3K5

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

Mecanismos de acción

Propiedades químicas y físicas

• DMSO (mg/ml) Solubilidad máxima: 60
• DMSO (mM) Solubilidad máxima: 145.822194137948
• Agua (mg/ml) Solubilidad máxima: ＜1
• Peso molecular: 411.500 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 411.181 Da
• Monoisotopic Mass: 411.181 Da
• Topological Polar Surface Area: 90.500 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 654.000
• 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