ZM447439   Click here for help

GtoPdb Ligand ID: 8353

Synonyms: ZM 447439 | ZM-447439
PDB Ligand
Compound class: Synthetic organic
Comment: ZM447439 is an inhibitor of Aurora kinases A and B [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 11
Topological polar surface area 97.84
Molecular weight 513.24
XLogP 3.37
No. Lipinski's rules broken 0
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Canonical SMILES COc1cc2c(ncnc2cc1OCCCN1CCOCC1)Nc1ccc(cc1)NC(=O)c1ccccc1
Isomeric SMILES COc1cc2c(ncnc2cc1OCCCN1CCOCC1)Nc1ccc(cc1)NC(=O)c1ccccc1
InChI InChI=1S/C29H31N5O4/c1-36-26-18-24-25(19-27(26)38-15-5-12-34-13-16-37-17-14-34)30-20-31-28(24)32-22-8-10-23(11-9-22)33-29(35)21-6-3-2-4-7-21/h2-4,6-11,18-20H,5,12-17H2,1H3,(H,33,35)(H,30,31,32)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
ZM 447439 | ZM-447439
Database Links Click here for help
CAS Registry No. 331771-20-1
ChEMBL Ligand CHEMBL202721
GtoPdb PubChem SID 252166565
PubChem CID 9914412
RCSB PDB Ligand 447
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ZM 447439 (links to external site)
Cat. No. 2458