GS-444217 - Moligand™, ≥98% , 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.: G412159 Formula: C₂₃H₂₁N₇O Peso molecolare: 411.46

QUALITÀ & PUREZZA Moligand™, ≥98%

Synonyms

GS444217 | GS 444217 | ASK1-IN-1

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Panoramica

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

Specifiche

Sinonimi

GS444217 | GS 444217 | ASK1-IN-1

Specifiche e purezza

Moligand™, ≥98%

Meccanismi biochimici e fisiologici

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.

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Grado

Moligand™

Tipo di azione

INHIBITOR

Meccanismo d'azione

Inhibitor of mitogen-activated protein kinase kinase kinase 5

Purezza

≥98%

Proprietà del prodotto

ALogP

2.587

hba_count

5

Conteggio HBD

1

Legame rotabile

6

Nomi e identificatori

Pubchem Sid

504771614

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504771614

Sorrisi canonici

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)

Isomeri SMILES

C1CC1C2=CN(C=N2)C3=CC(=NC=C3)C(=O)NC4=CC=CC(=C4)C5=NN=CN5C6CC6

Termini 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 molecolare

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
    • Classe Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Descrizione: 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

Obiettivi associati (umani)

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)

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Solubility (25°C) In vitro DMSO: 60 mg/mL (145.82 mM); Water: Insoluble; Ethanol: Insoluble
• DMSO (mg/mL) Solubilità massima: 60
• DMSO (mM) Solubilità massima: 145.822194137948
• Acqua (mg/mL) Solubilità massima: ＜1
• Peso molecolare: 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

Domande frequenti

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.

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

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 1262041-49-5, the molecular formula is C23H21N7O, and the molecular weight is 411.46 g/mol. InChIKey ZGCMQKWOUIMBEP-UHFFFAOYSA-N.

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.