GSK1070916   Click here for help

GtoPdb Ligand ID: 8358

Synonyms: compound 17k [PMID 20420387] | GSK-1070916
Compound class: Synthetic organic
Comment: GSK1070916 is reported to be an ATP-competitive, potent and selective inhibitor of Aurora kinases B and C [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 82.08
Molecular weight 507.27
XLogP 5.11
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCn1nc(c(c1)c1ccnc2c1cc([nH]2)c1cccc(c1)CN(C)C)c1ccc(cc1)NC(=O)N(C)C
Isomeric SMILES CCn1nc(c(c1)c1ccnc2c1cc([nH]2)c1cccc(c1)CN(C)C)c1ccc(cc1)NC(=O)N(C)C
InChI InChI=1S/C30H33N7O/c1-6-37-19-26(28(34-37)21-10-12-23(13-11-21)32-30(38)36(4)5)24-14-15-31-29-25(24)17-27(33-29)22-9-7-8-20(16-22)18-35(2)3/h7-17,19H,6,18H2,1-5H3,(H,31,33)(H,32,38)
InChI Key QTBWCSQGBMPECM-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[4-[4-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-1,1-dimethylurea
Synonyms Click here for help
compound 17k [PMID 20420387] | GSK-1070916
Database Links Click here for help
CAS Registry No. 942918-07-2
ChEMBL Ligand CHEMBL1090479
GtoPdb PubChem SID 252166570
PubChem CID 46885626
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