compound 2-1-1 [PMID: 24900824]   

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].
2D Structure
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Physico-chemical Properties
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
SMILES / InChI / InChIKey
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)
InChI Key UJORPFQWUKFXIE-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
Database Links
ChEMBL Ligand CHEMBL3260324
GtoPdb PubChem SID 249565789
PubChem CID 72202254
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