compound 2-3-2 [PMID: 24900824]

Ligand id: 8110

Name: compound 2-3-2 [PMID: 24900824]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 11
Topological polar surface area 116.44
Molecular weight 564.23
XLogP 2.89
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
[3-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]oxetan-3-yl]methanol
Database Links
ChEMBL Ligand CHEMBL3260326
PubChem CID 72202697
Search Google for chemical match using the InChIKey WIVMUEFNJYZIOY-UHFFFAOYSA-N
Search Google for chemicals with the same backbone WIVMUEFNJYZIOY
Search UniChem for chemical match using the InChIKey WIVMUEFNJYZIOY-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone WIVMUEFNJYZIOY
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].