Zunsemetinib - Moligand™, ≥98% , CAS No.1640282-42-3

CAS: 1640282-42-3 Cat. No.: Z614989 Molecular Weight: 513.92

GRADE & PURITY Moligand™, ≥98%

Synonyms

(1(2H),4'-Bipyridin)-2-one, 3-chloro-4-((3,5-difluoro-2-pyridinyl)methoxy)-2'-(2-(1-hydroxy-1-methylethyl)-4-pyrimidinyl)-5',6-dimethyl-, (-)- | 4,.delta.-diphenylhexane | MS-29543 | zunsemetinib | (P)-(3-chloro-4-((3,5-difluoropyridin-2-yl)methoxy)-2'-(2

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Zunsemetinib (CDD-450) is a active and selective p38α mitogen-activated protein kinase-activated protein kinase 2 (MK2) pathway inhibitor. Zunsemetinib can be used for the research of immuno-inflammatory diseases.

Specifications

Synonyms

(1(2H), 4'-Bipyridin)-2-one, 3-chloro-4-((3, 5-difluoro-2-pyridinyl)methoxy)-2'-(2-(1-hydroxy-1-methylethyl)-4-pyrimidinyl)-5', 6-dimethyl-, (-)- | 4, .delta.-diphenylhexane | MS-29543 | zunsemetinib | (P)-(3-chloro-4-((3, 5-difluoropyridin-2-yl)methoxy)-2'-(2

Specifications & Purity

Moligand™, ≥98%

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™

Purity

≥98%

Names and Identifiers

• Canonical Smiles: Cc1cc(OCc2ncc(F)cc2F)c(Cl)c(=O)n1c1cc(ncc1C)c1nc(ncc1)C(C)(C)O
• IUPAC Name: 3-chloro-4-[(3,5-difluoropyridin-2-yl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methylpyridin-4-yl]-6-methylpyridin-2-one
• InChIKey: FQPQMJULRZINPV-UHFFFAOYSA-N
• INCHI: 1S/C25H22ClF2N5O3/c1-13-10-30-18(17-5-6-29-24(32-17)25(3,4)35)9-20(13)33-14(2)7-21(22(26)23(33)34)36-12-19-16(28)8-15(27)11-31-19/h5-11,35H,12H2,1-4H3
• Isomeric SMILES: CC1=CC(=C(C(=O)N1C2=CC(=NC=C2C)C3=NC(=NC=C3)C(C)(C)O)Cl)OCC4=C(C=C(C=N4)F)F
• Molecular Weight: 513.92

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Halopyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Polyhalopyridines
• Alternative Parents: Pyridinones Alkyl aryl ethers Dihydropyridines Methylpyridines Pyrimidines and pyrimidine derivatives Aryl chlorides Aryl fluorides Vinylogous esters Tertiary alcohols Heteroaromatic compounds Lactams Azacyclic compounds Organic oxides Organonitrogen compounds Organochlorides Organofluorides Aromatic alcohols Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Polyhalopyridine - Alkyl aryl ether - Methylpyridine - Dihydropyridine - Pyridinone - Aryl chloride - Aryl fluoride - Aryl halide - Hydropyridine - Pyrimidine - Heteroaromatic compound - Vinylogous ester - Tertiary alcohol - Lactam - Azacycle - Ether - Organochloride - Organohalogen compound - Organooxygen compound - Aromatic alcohol - Organic nitrogen compound - Alcohol - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organofluoride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as polyhalopyridines. These are organic compounds containing a pyridine ring substituted at two or more positions by a halogen atom.
• 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)

MAPKAPK2 Tchem MAP kinase-activated protein kinase 2 (1 Activities)

Discover Target: MAPKAPK2

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

MAPKAPK2 Tchem MAP kinase-activated protein kinase 2 (4814 Activities)

Discover Target: MAPKAPK2

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 513.900 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 513.138 Da
• Monoisotopic Mass: 513.138 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 888.000
• 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