compound 2-3-1 [PMID: 24900824]

Ligand id: 8111

Name: compound 2-3-1 [PMID: 24900824]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 11
Topological polar surface area 90.22
Molecular weight 535.25
XLogP 3.64
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
5-[2-(dimethylamino)ethoxy]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine
Database Links
ChEMBL Ligand CHEMBL3260325
GtoPdb PubChem SID 249565791
PubChem CID 72202696
Search Google for chemical match using the InChIKey HDLPONLLJOSAIM-UHFFFAOYSA-N
Search Google for chemicals with the same backbone HDLPONLLJOSAIM
Search UniChem for chemical match using the InChIKey HDLPONLLJOSAIM-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone HDLPONLLJOSAIM
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].