ASK1-IN-1 - ≥98% , CAS No.2411382-24-4

CAS: 2411382-24-4 Cat. No.: A412921 Molecular Weight: 405.41

GRADE & PURITY ≥98%

Synonyms

N-(6-(4-Isopropyl-4H-1,2,4-triazol-3-yl)pyridin-2-yl)-3-methoxy-1-(pyrazin-2-yl)-1H-pyrazole-4-carboxamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

ASK1-IN-1 is a CNS-penetrant ASK1 (apoptosis signal-regulating kinase 1) inhibitor, with good potency (cell IC50=138 nM; Biochemical IC50=21 nM)

Specifications

Synonyms

N-(6-(4-Isopropyl-4H-1, 2, 4-triazol-3-yl)pyridin-2-yl)-3-methoxy-1-(pyrazin-2-yl)-1H-pyrazole-4-carboxamide

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

ASK1-IN-1 is a CNS-penetrant inhibitor of apoptosis signal-regulating kinase 1 (ASK1), with IC50 of 138 nM and 21 nM in cell-based assay and biochemical assay, respectively.

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.

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)N1C=NN=C1C2=NC(=CC=C2)NC(=O)C3=CN(N=C3OC)C4=NC=CN=C4
• IUPAC Name: 3-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-yl]-1-pyrazin-2-ylpyrazole-4-carboxamide
• InChIKey: FTPVMITWJIXRGQ-UHFFFAOYSA-N
• INCHI: 1S/C19H19N9O2/c1-12(2)27-11-22-25-17(27)14-5-4-6-15(23-14)24-18(29)13-10-28(26-19(13)30-3)16-9-20-7-8-21-16/h4-12H,1-3H3,(H,23,24,29)
• Isomeric SMILES: CC(C)N1C=NN=C1C2=NC(=CC=C2)NC(=O)C3=CN(N=C3OC)C4=NC=CN=C4
• Molecular Weight: 405.41
• Reaxy-Rn: 35711960
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=35711960&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridyltriazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridyltriazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridyl-1,2,4-triazoles
• Alternative Parents: Pyrazole-4-carboxamides Alkyl aryl ethers Pyrazines Imidolactams Vinylogous amides Triazoles Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridyl-1,2,4-triazole - Pyrazole-4-carboxamide - Alkyl aryl ether - Imidolactam - Pyrazine - Heteroaromatic compound - Vinylogous amide - 1,2,4-triazole - Triazole - Pyrazole - Azole - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Ether - 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 pyridyl-1,2,4-triazoles. These are organic compounds containing a pyridine ring attached to a 1,2,4-triazole ring.
• 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 (1 Activities)

Discover Target: MAP3K5

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

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

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 405.400 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 405.166 Da
• Monoisotopic Mass: 405.166 Da
• Topological Polar Surface Area: 126.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 580.000
• 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