Ro3280   Click here for help

GtoPdb Ligand ID: 9403

Synonyms: compound 7 [PMID: 22172702]
PDB Ligand
Compound class: Synthetic organic
Comment: Ro3280 is a potent and selective inhibitor of Polo-like kinase 1 (PLK1) with antitumour activity in vivo (xenografts) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 102.93
Molecular weight 543.28
XLogP 3.04
No. Lipinski's rules broken 0
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Canonical SMILES COc1cc(ccc1Nc1ncc2c(n1)N(CC(C(=O)N2C)(F)F)C1CCCC1)C(=O)NC1CCN(CC1)C
Isomeric SMILES COc1cc(ccc1Nc1ncc2c(n1)N(CC(C(=O)N2C)(F)F)C1CCCC1)C(=O)NC1CCN(CC1)C
InChI InChI=1S/C27H35F2N7O3/c1-34-12-10-18(11-13-34)31-24(37)17-8-9-20(22(14-17)39-3)32-26-30-15-21-23(33-26)36(19-6-4-5-7-19)16-27(28,29)25(38)35(21)2/h8-9,14-15,18-19H,4-7,10-13,16H2,1-3H3,(H,31,37)(H,30,32,33)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
compound 7 [PMID: 22172702]
Database Links Click here for help
BindingDB Ligand 50435735
CAS Registry No. 1062243-51-9 (source: PubChem)
ChEMBL Ligand CHEMBL2392553
GtoPdb PubChem SID 328083505
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
SynPHARM 84040 (in complex with polo like kinase 1)
84039 (in complex with polo like kinase 1)
UniChem Compound Search for chemical match using the InChIKey DJNZZLZKAXGMMC-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey DJNZZLZKAXGMMC-UHFFFAOYSA-N

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Ro 3280 (links to external site)
Cat. No. 5968