compound 25 [PMID: 20855207]   Click here for help

GtoPdb Ligand ID: 8159

Compound class: Synthetic organic
Comment: Compound 25 is an analogue designed in a medicinal chemistry study to identify novel Aurora kinase inhibitors [1]. The compound is selective for AuroraA/B versus other tested kinase proteins. It dose-dependently inhibits xenograft tumour growth and has good oral availability in model species [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 5
Topological polar surface area 124.5
Molecular weight 438.2
XLogP 3.05
No. Lipinski's rules broken 0
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Canonical SMILES CC1OC(C)CN(C1)C(c1nsc(c1)Nc1nc(C)cn2c1ncc2c1c[nH]nc1)C
Isomeric SMILES C[C@@H]1O[C@H](C)CN(C1)[C@@H](c1nsc(c1)Nc1nc(C)cn2c1ncc2c1c[nH]nc1)C
InChI InChI=1S/C21H26N8OS/c1-12-9-29-18(16-6-23-24-7-16)8-22-21(29)20(25-12)26-19-5-17(27-31-19)15(4)28-10-13(2)30-14(3)11-28/h5-9,13-15H,10-11H2,1-4H3,(H,23,24)(H,25,26)/t13-,14+,15-/m1/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
ChEMBL Ligand CHEMBL1270399
GtoPdb PubChem SID 249565839
PubChem CID 46868971
Search Google for chemical match using the InChIKey QBWKPGNFQQJGFY-QLFBSQMISA-N
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