Ro3280

Ligand id: 9403

Name: Ro3280

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 102.93
Molecular weight 543.28
XLogP 2.33
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
Synonyms
compound 7 [PMID: 22172702]
Database Links
BindingDB Ligand 50435735
CAS Registry No. 1062243-51-9 (source: PubChem)
ChEMBL Ligand CHEMBL2392553
PubChem CID 25015677
RCSB PDB Ligand 79C
Search Google for chemical match using the InChIKey DJNZZLZKAXGMMC-UHFFFAOYSA-N
Search Google for chemicals with the same backbone DJNZZLZKAXGMMC
Search UniChem for chemical match using the InChIKey DJNZZLZKAXGMMC-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone DJNZZLZKAXGMMC
SynPHARM 84040 (in complex with polo like kinase 1)
84039 (in complex with polo like kinase 1)
Comments
Ro3280 is a potent and selective inhibitor of Polo-like kinase 1 (PLK1) with antitumour activity in vivo (xenografts) [1].