hesperadin   Click here for help

GtoPdb Ligand ID: 8354

PDB Ligand
Compound class: Synthetic organic
Comment: Hesperadin is an Aurora kinase B inhibitor [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 3
Rotatable bonds 8
Topological polar surface area 98.92
Molecular weight 516.22
XLogP 4.85
No. Lipinski's rules broken 0
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Canonical SMILES CCS(=O)(=O)Nc1ccc2c(c1)C(=C(c1ccccc1)Nc1ccc(cc1)CN1CCCCC1)C(=O)N2
Isomeric SMILES CCS(=O)(=O)Nc1ccc2c(c1)/C(=C(\c1ccccc1)/Nc1ccc(cc1)CN1CCCCC1)/C(=O)N2
InChI InChI=1S/C29H32N4O3S/c1-2-37(35,36)32-24-15-16-26-25(19-24)27(29(34)31-26)28(22-9-5-3-6-10-22)30-23-13-11-21(12-14-23)20-33-17-7-4-8-18-33/h3,5-6,9-16,19,30,32H,2,4,7-8,17-18,20H2,1H3,(H,31,34)/b28-27-
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
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CAS Registry No. 422513-13-1
ChEMBL Ligand CHEMBL514409
GtoPdb PubChem SID 252166566
PubChem CID 135421442
RCSB PDB Ligand FE7, FE7
Search Google for chemical match using the InChIKey GLDSKRNGVVYJAB-DQSJHHFOSA-N
Search Google for chemicals with the same backbone GLDSKRNGVVYJAB
UniChem Compound Search for chemical match using the InChIKey GLDSKRNGVVYJAB-DQSJHHFOSA-N
UniChem Connectivity Search for chemical match using the InChIKey GLDSKRNGVVYJAB-DQSJHHFOSA-N
Wikipedia Hesperadin