NEK6 inibitor 8 - ≥98% , CAS No.591239-68-8

CAS: 591239-68-8 Cat. No.: N769774 PubChem CID: 2275754

GRADE & PURITY ≥98%

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

NEK6 inibitor 8 (ZINC05007751) is a novel inhibitor of the NIMA-associated kinase NEK6 with an IC50 of 3.4 uM, Compound 8 was highly selective for NEK1 and NEK6, whereas no significant activity was observed for NEK2, NEK7, and NEK9; dispersed antiproliferative activity against a panel of human cancer cell lines (IC50 < 100 uM).

Specifications

Specifications & Purity

≥98%

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=C(C(=O)NC(=O)C1=CC2=CC=C(O2)C3=CC=CC=C3)C#N
• IUPAC Name: (5Z)-4-methyl-2,6-dioxo-5-[(5-phenylfuran-2-yl)methylidene]pyridine-3-carbonitrile
• InChIKey: SNLNUUWCOAPJED-ZROIWOOFSA-N
• INCHI: 1S/C18H12N2O3/c1-11-14(17(21)20-18(22)15(11)10-19)9-13-7-8-16(23-13)12-5-3-2-4-6-12/h2-9H,1H3,(H,20,21,22)/b14-9-
• Isomeric SMILES: CC\1=C(C(=O)NC(=O)/C1=C\C2=CC=C(O2)C3=CC=CC=C3)C#N
• PubChem CID: 2275754

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Hydropyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydropyridines
• Alternative Parents: Benzene and substituted derivatives N-unsubstituted carboxylic acid imides Heteroaromatic compounds Furans Dicarboximides Oxacyclic compounds Nitriles Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Monocyclic benzene moiety - Hydropyridine - Benzenoid - Carboxylic acid imide - Dicarboximide - Furan - Carboxylic acid imide, n-unsubstituted - Heteroaromatic compound - Nitrile - Carbonitrile - Carboxylic acid derivative - Azacycle - Oxacycle - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hydropyridines. These are compounds containing a hydrogenated pyridine ring (i.e. containing less than the maximum number of double bonds.).
• 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

Chemical and Physical Properties

• Molecular Weight: 304.300 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 304.085 Da
• Monoisotopic Mass: 304.085 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 632.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1