compound 2-3-2 [PMID: 24900824]   

GtoPdb Ligand ID: 8110

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 7
Hydrogen bond donors 2
Rotatable bonds 11
Topological polar surface area 116.44
Molecular weight 564.23
XLogP 2.54
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CCOc1cc(F)c(c(c1)F)Cn1nc(c2c1CCC2)c1ncc(c(n1)Nc1ccncc1)OCC1(CO)COC1
Isomeric SMILES CCOc1cc(F)c(c(c1)F)Cn1nc(c2c1CCC2)c1ncc(c(n1)Nc1ccncc1)OCC1(CO)COC1
InChI InChI=1S/C29H30F2N6O4/c1-2-40-19-10-22(30)21(23(31)11-19)13-37-24-5-3-4-20(24)26(36-37)28-33-12-25(41-17-29(14-38)15-39-16-29)27(35-28)34-18-6-8-32-9-7-18/h6-12,38H,2-5,13-17H2,1H3,(H,32,33,34,35)
InChI Key WIVMUEFNJYZIOY-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
[3-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]oxetan-3-yl]methanol
Database Links
ChEMBL Ligand CHEMBL3260326
GtoPdb PubChem SID 249565790
PubChem CID 72202697
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