BAY-524   Click here for help

GtoPdb Ligand ID: 9127

Compound class: Synthetic organic
Comment: BAY-524 is a Bub1 kinase inhibitor [1]. This can be used as a tool compound for investigating Bub1 kinase function.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 96.21
Molecular weight 482.19
XLogP 3.81
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCOc1cc(F)c(c(c1)F)Cn1nc(c(c1OC)C)c1ncc(c(n1)Nc1ccncc1)OC
Isomeric SMILES CCOc1cc(F)c(c(c1)F)Cn1nc(c(c1OC)C)c1ncc(c(n1)Nc1ccncc1)OC
InChI InChI=1S/C24H24F2N6O3/c1-5-35-16-10-18(25)17(19(26)11-16)13-32-24(34-4)14(2)21(31-32)23-28-12-20(33-3)22(30-23)29-15-6-8-27-9-7-15/h6-12H,5,13H2,1-4H3,(H,27,28,29,30)
InChI Key LMRCQVHTZUUHFN-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5-methoxy-4-methylpyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
Database Links Click here for help
GtoPdb PubChem SID 315661212
PubChem CID 71611179
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