MPI-0485520 - Moligand™ , Inhibitor of inhibitor of nuclear factor kappa B kinase subunit epsilon;Inhibitor of TANK binding kinase 1, CAS No.M612008, Inhibitor of inhibitor of nuclear factor kappa B kinase subunit epsilon;Inhibitor of TANK binding kinase 1

CAS: M612008 Cat. No.: M612008 PubChem CID: 56646218

GRADE & PURITY Moligand™

Synonyms

MPC-9528;MPI-485520

Storage

Room temperature

Specifications

Synonyms

MPC-9528;MPI-485520

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of inhibitor of nuclear factor kappa B kinase subunit epsilon;Inhibitor of TANK binding kinase 1

Names and Identifiers

• Canonical Smiles: N#Cc1cc(ccc1N1CCCC1)c1ccnc(n1)Nc1ccc2c(c1)CC(=O)N2
• InChIKey: DHPSFJYFPJRCTN-UHFFFAOYSA-N
• INCHI: 1S/C23H20N6O/c24-14-17-11-15(3-6-21(17)29-9-1-2-10-29)20-7-8-25-23(28-20)26-18-4-5-19-16(12-18)13-22(30)27-19/h3-8,11-12H,1-2,9-10,13H2,(H,27,30)(H,25,26,28)
• Isomeric SMILES: C1CCN(C1)C2=C(C=C(C=C2)C3=NC(=NC=C3)NC4=CC5=C(C=C4)NC(=O)C5)C#N
• PubChem CID: 56646218

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrimidines
• Alternative Parents: Phenylpyrrolidines Indolines Dialkylarylamines Aniline and substituted anilines Benzonitriles Aminopyrimidines and derivatives Pyrroles Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Lactams Secondary amines Nitriles Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-phenylpyrimidine - 1-phenylpyrrolidine - Indole or derivatives - Dihydroindole - Benzonitrile - Dialkylarylamine - Aniline or substituted anilines - Aminopyrimidine - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Pyrrolidine - Pyrrole - Amino acid or derivatives - Tertiary amine - Secondary carboxylic acid amide - Carboxamide group - Lactam - Secondary amine - Azacycle - Carboxylic acid derivative - Carbonitrile - Nitrile - Organic nitrogen compound - Hydrocarbon derivative - Cyanide - Carbonyl group - Amine - Organic oxygen compound - Organooxygen compound - Organic oxide - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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)

IKBKE Tchem Inhibitor of nuclear factor kappa-B kinase subunit epsilon (1 Activities)

Discover Target: IKBKE

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

TBK1 Tchem Serine/threonine-protein kinase TBK1 (2 Activities)

Discover Target: TBK1

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

IKBKE Tchem Inhibitor of nuclear factor kappa B kinase epsilon subunit (3311 Activities)

Discover Target: IKBKE

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

Mechanisms of Action