compound 2-3-1 [PMID: 24900824]   Click here for help

GtoPdb Ligand ID: 8111

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 6
Hydrogen bond donors 1
Rotatable bonds 11
Topological polar surface area 90.22
Molecular weight 535.25
XLogP 3.3
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCOc1cc(F)c(c(c1)F)Cn1nc(c2c1CCC2)c1ncc(c(n1)Nc1ccncc1)OCCN(C)C
Isomeric SMILES CCOc1cc(F)c(c(c1)F)Cn1nc(c2c1CCC2)c1ncc(c(n1)Nc1ccncc1)OCCN(C)C
InChI InChI=1S/C28H31F2N7O2/c1-4-38-19-14-22(29)21(23(30)15-19)17-37-24-7-5-6-20(24)26(35-37)28-32-16-25(39-13-12-36(2)3)27(34-28)33-18-8-10-31-11-9-18/h8-11,14-16H,4-7,12-13,17H2,1-3H3,(H,31,32,33,34)
InChI Key HDLPONLLJOSAIM-UHFFFAOYSA-N
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Compound class Synthetic organic
IUPAC Name Click here for help
5-[2-(dimethylamino)ethoxy]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine
Database Links Click here for help
ChEMBL Ligand CHEMBL3260325
GtoPdb PubChem SID 249565791
PubChem CID 72202696
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