compound 2-13-1 [PMID: 24900824]

Ligand id: 8112

Name: compound 2-13-1 [PMID: 24900824]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 10
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 163.36
Molecular weight 551.18
XLogP 2.82
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
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
Database Links
ChEMBL Ligand CHEMBL3260329
PubChem CID 72203102
Search Google for chemical match using the InChIKey FFVPQWXBEUUBMF-UHFFFAOYSA-N
Search Google for chemicals with the same backbone FFVPQWXBEUUBMF
Search UniChem for chemical match using the InChIKey FFVPQWXBEUUBMF-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone FFVPQWXBEUUBMF
Comments
This BUB1 (BUB1 mitotic checkpoint serine/threonine kinase) inhibitor compound was developed as a potential antineoplastic and was granted patent protection in 2013 [2].