2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine - Moligand™ , Inhibitor of BUB1 mitotic checkpoint serine/threonine kinase, CAS No.E608928, Inhibitor of BUB1 mitotic checkpoint serine/threonine kinase

CAS: E608928 Cat. No.: E608928 PubChem CID: 72202254

GRADE & PURITY Moligand™

Synonyms

compound 2-1-1

Storage

Room temperature

Specifications

Synonyms

compound 2-1-1

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of BUB1 mitotic checkpoint serine/threonine kinase

Names and Identifiers

• Canonical Smiles: CCOc1cc(F)c(c(c1)F)Cn1nc(c2c1CCC2)c1ncc(c(n1)Nc1ccncc1)OC
• IUPAC Name: 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
• InChIKey: UJORPFQWUKFXIE-UHFFFAOYSA-N
• INCHI: 1S/C25H24F2N6O2/c1-3-35-16-11-19(26)18(20(27)12-16)14-33-21-6-4-5-17(21)23(32-33)25-29-13-22(34-2)24(31-25)30-15-7-9-28-10-8-15/h7-13H,3-6,14H2,1-2H3,(H,28,29,30,31)
• Isomeric SMILES: CCOC1=CC(=C(C(=C1)F)CN2C3=C(CCC3)C(=N2)C4=NC=C(C(=N4)NC5=CC=NC=C5)OC)F
• PubChem CID: 72202254

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Fluorobenzenes Aminopyrimidines and derivatives Aminopyridines and derivatives Alkyl aryl ethers Imidolactams Aryl fluorides Pyrazoles Heteroaromatic compounds Secondary amines Azacyclic compounds Organopnictogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Alkyl aryl ether - Aminopyridine - Aminopyrimidine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Imidolactam - Monocyclic benzene moiety - Pyrimidine - Pyridine - Heteroaromatic compound - Azole - Pyrazole - Azacycle - Organoheterocyclic compound - Secondary amine - Ether - Organopnictogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organohalogen compound - Organofluoride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene 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)

BUB1 Tchem Mitotic checkpoint serine/threonine-protein kinase BUB1 (2 Activities)

Discover Target: BUB1

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

Mechanisms of Action