compound 2-13-1 [PMID: 24900824]   Click here for help

GtoPdb Ligand ID: 8112

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 9
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 163.36
Molecular weight 551.18
XLogP 2.08
No. Lipinski's rules broken 0
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Canonical SMILES NC(=O)c1cnccc1Nc1nc(ncc1OCCS(=O)(=O)C)c1nn(c2c1CCC2)Cc1ccccc1F
Isomeric SMILES NC(=O)c1cnccc1Nc1nc(ncc1OCCS(=O)(=O)C)c1nn(c2c1CCC2)Cc1ccccc1F
InChI InChI=1S/C26H26FN7O4S/c1-39(36,37)12-11-38-22-14-30-26(32-25(22)31-20-9-10-29-13-18(20)24(28)35)23-17-6-4-8-21(17)34(33-23)15-16-5-2-3-7-19(16)27/h2-3,5,7,9-10,13-14H,4,6,8,11-12,15H2,1H3,(H2,28,35)(H,29,30,31,32)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
ChEMBL Ligand CHEMBL3260329
GtoPdb PubChem SID 249565792
PubChem CID 72203102
Search Google for chemical match using the InChIKey FFVPQWXBEUUBMF-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey FFVPQWXBEUUBMF-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey FFVPQWXBEUUBMF-UHFFFAOYSA-N