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 Molecular Weight: 411.46

GRADE & PURITY Moligand™, ≥98%

Synonyms

GS444217 | GS 444217 | ASK1-IN-1

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

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

Synonyms

GS444217 | GS 444217 | ASK1-IN-1

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

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.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of mitogen-activated protein kinase kinase kinase 5

Purity

≥98%

Product Properties

• ALogP: 2.587
• hba_count: 5
• HBD Count: 1
• Rotatable Bond: 6

Names and Identifiers

• Pubchem Sid: 504771614
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771614
• Canonical Smiles: 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)
• Isomeric SMILES: C1CC1C2=CN(C=N2)C3=CC(=NC=C3)C(=O)NC4=CC=CC(=C4)C5=NN=CN5C6CC6
• MeSH Entry Terms: 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
• Molecular Weight: 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
    • Class Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Associated Targets(Human)

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)

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 60 mg/mL (145.82 mM); Water: Insoluble; Ethanol: Insoluble
• DMSO(mg / mL) Max Solubility: 60
• DMSO(mM) Max Solubility: 145.822194137948
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 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