compound 2-1-1 [PMID: 24900824]   Click here for help

GtoPdb Ligand ID: 8109

Compound class: Synthetic organic
Comment: This BUB1 (BUB1 mitotic checkpoint serine/threonine kinase) inhibitor compound was developed as a potential antineoplastic and was granted patent protection in 2013 [2].
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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 8
Topological polar surface area 86.98
Molecular weight 478.19
XLogP 3.45
No. Lipinski's rules broken 0
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Canonical SMILES CCOc1cc(F)c(c(c1)F)Cn1nc(c2c1CCC2)c1ncc(c(n1)Nc1ccncc1)OC
Isomeric SMILES CCOc1cc(F)c(c(c1)F)Cn1nc(c2c1CCC2)c1ncc(c(n1)Nc1ccncc1)OC
InChI InChI=1S/C25H24F2N6O2/c1-3-35-16-11-19(26)18(20(27)12-16)14-33-21-6-4-5-17(21)23(32-33)25-29-13-22(34-2)24(31-25)30-15-7-9-28-10-8-15/h7-13H,3-6,14H2,1-2H3,(H,28,29,30,31)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
ChEMBL Ligand CHEMBL3260324
GtoPdb PubChem SID 249565789
PubChem CID 72202254
Search Google for chemical match using the InChIKey UJORPFQWUKFXIE-UHFFFAOYSA-N
Search Google for chemicals with the same backbone UJORPFQWUKFXIE
UniChem Compound Search for chemical match using the InChIKey UJORPFQWUKFXIE-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey UJORPFQWUKFXIE-UHFFFAOYSA-N