4-[(2-{1-[(2-fluorophenyl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-5-(2-methanesulfonylethoxy)pyrimidin-4-yl)amino]pyridine-3-carboxamide - Moligand™ , Inhibitor of BUB1 mitotic checkpoint serine/threonine kinase, CAS No.F608929, Inhibitor of BUB1 mitotic checkpoint serine/threonine kinase

CAS: F608929 Cat. No.: F608929 PubChem CID: 72203102

GRADE & PURITY Moligand™

Synonyms

compound 2-13-1

Storage

Room temperature

Specifications

Synonyms

compound 2-13-1

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: NC(=O)c1cnccc1Nc1nc(ncc1OCCS(=O)(=O)C)c1nn(c2c1CCC2)Cc1ccccc1F
• IUPAC Name: 4-[(2-{1-[(2-fluorophenyl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-5-(2-methanesulfonylethoxy)pyrimidin-4-yl)amino]pyridine-3-carboxamide
• InChIKey: FFVPQWXBEUUBMF-UHFFFAOYSA-N
• INCHI: 1S/C26H26FN7O4S/c1-39(36,37)12-11-38-22-14-30-26(32-25(22)31-20-9-10-29-13-18(20)24(28)35)23-17-6-4-8-21(17)34(33-23)15-16-5-2-3-7-19(16)27/h2-3,5,7,9-10,13-14H,4,6,8,11-12,15H2,1H3,(H2,28,35)(H,29,30,31,32)
• Isomeric SMILES: CS(=O)(=O)CCOC1=CN=C(N=C1NC2=C(C=NC=C2)C(=O)N)C3=NN(C4=C3CCC4)CC5=CC=CC=C5F
• PubChem CID: 72203102

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives
        • Level5 Pyridinecarboxamides
          • Level6 Nicotinamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Pyridinecarboxamides
• Direct Parent: Nicotinamides
• Alternative Parents: Alkyl aryl ethers Aminopyridines and derivatives Aminopyrimidines and derivatives Fluorobenzenes Aryl fluorides Imidolactams Heteroaromatic compounds Pyrazoles Vinylogous amides Sulfones Amino acids and derivatives Primary carboxylic acid amides Azacyclic compounds Secondary amines Organofluorides Organic oxides Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Nicotinamide - Alkyl aryl ether - Aminopyridine - Aminopyrimidine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Imidolactam - Pyrazole - Vinylogous amide - Sulfonyl - Sulfone - Azole - Heteroaromatic compound - Primary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Secondary amine - Azacycle - Carboxylic acid derivative - Ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organohalogen compound - Organofluoride - Amine - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organosulfur compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as nicotinamides. These are heterocyclic aromatic compounds containing a pyridine ring substituted at position 3 by a carboxamide group.
• 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 (1 Activities)

Discover Target: BUB1

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

Mechanisms of Action