compound 2-1-1 [PMID: 24900824]

Ligand id: 8109

Name: compound 2-1-1 [PMID: 24900824]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 86.98
Molecular weight 478.19
XLogP 3.79
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
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
Database Links
ChEMBL Ligand CHEMBL3260324
GtoPdb PubChem SID 249565789
PubChem CID 72202254
Search Google for chemical match using the InChIKey UJORPFQWUKFXIE-UHFFFAOYSA-N
Search Google for chemicals with the same backbone UJORPFQWUKFXIE
Search UniChem for chemical match using the InChIKey UJORPFQWUKFXIE-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone UJORPFQWUKFXIE
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].