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
SMILES / InChI / InChIKey
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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)
InChI Key DJNZZLZKAXGMMC-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
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 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
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SynPHARM 84040 (in complex with polo like kinase 1)
84039 (in complex with polo like kinase 1)

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Tocris
Ro 3280
Cat. No. 5968