OTSSP167 - Moligand™, ≥98% , Inhibitor of maternal embryonic leucine zipper kinase, CAS No.1431697-89-0, Inhibitor of maternal embryonic leucine zipper kinase

CAS: 1431697-89-0 Cat. No.: O356679 Molecular Weight: 487.42

GRADE & PURITY Moligand™, ≥98%

Synonyms

VY778IXU5T | 1431697-89-0 (free base) | AKOS030526527 | 1-(6-(3,5-Dichloro-4-hydroxyphenyl)-4-(((1r,4r)-4-((dimethylamino)methyl)cyclohexyl)amino)-1,5-naphthyridin-3-yl)ethan-1-one | 1-(6-(3,5-Dichloro-4-hydroxyphenyl)-4-((trans-4-((dimethylamino)methyl)c

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

VY778IXU5T | 1431697-89-0 (free base) | AKOS030526527 | 1-(6-(3, 5-Dichloro-4-hydroxyphenyl)-4-(((1r, 4r)-4-((dimethylamino)methyl)cyclohexyl)amino)-1, 5-naphthyridin-3-yl)ethan-1-one | 1-(6-(3, 5-Dichloro-4-hydroxyphenyl)-4-((trans-4-((dimethylamino)methyl)c

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™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of maternal embryonic leucine zipper kinase

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(=O)C1=CN=C2C=CC(=NC2=C1NC3CCC(CC3)CN(C)C)C4=CC(=C(C(=C4)Cl)O)Cl
• IUPAC Name: 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-1,5-naphthyridin-3-yl]ethanone
• InChIKey: DKZYXHCYPUVGAF-UHFFFAOYSA-N
• INCHI: 1S/C25H28Cl2N4O2/c1-14(32)18-12-28-22-9-8-21(16-10-19(26)25(33)20(27)11-16)30-24(22)23(18)29-17-6-4-15(5-7-17)13-31(2)3/h8-12,15,17,33H,4-7,13H2,1-3H3,(H,28,29)
• Isomeric SMILES: CC(=O)C1=CN=C2C=CC(=NC2=C1NC3CCC(CC3)CN(C)C)C4=CC(=C(C(=C4)Cl)O)Cl
• UN Number: 3077
• Packing Group: III
• Molecular Weight: 487.42
• Reaxy-Rn: 32017745
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=32017745&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: Naphthyridines O-chlorophenols Dichlorobenzenes Aryl alkyl ketones Aryl chlorides Vinylogous amides Secondary ketimines Heteroaromatic compounds Trialkylamines Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-phenylpyridine - Diazanaphthalene - Naphthyridine - Aryl alkyl ketone - Aryl ketone - 2-chlorophenol - 2-halophenol - 1,3-dichlorobenzene - Phenol - Halobenzene - Chlorobenzene - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Heteroaromatic compound - Vinylogous amide - Secondary ketimine - Tertiary aliphatic amine - Tertiary amine - Ketone - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
• 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)

MELK Tchem Maternal embryonic leucine zipper kinase (1 Activities)

Discover Target: MELK

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

Chemical and Physical Properties

• Molecular Weight: 487.400 g/mol
• XLogP3: 5.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 486.159 Da
• Monoisotopic Mass: 486.159 Da
• Topological Polar Surface Area: 78.400 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 648.000
• 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