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
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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)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
ChEMBL Ligand CHEMBL3260325
GtoPdb PubChem SID 249565791
PubChem CID 72202696
Search Google for chemical match using the InChIKey HDLPONLLJOSAIM-UHFFFAOYSA-N
Search Google for chemicals with the same backbone HDLPONLLJOSAIM
UniChem Compound Search for chemical match using the InChIKey HDLPONLLJOSAIM-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey HDLPONLLJOSAIM-UHFFFAOYSA-N