mivavotinib   Click here for help

GtoPdb Ligand ID: 9600

Synonyms: compound 3b [PMID: 27839918] | TAK-659 | TAK659
PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Mivavotinib (TAK-659) an orally available inhibitor of spleen tyrosine kinase (SYK), which is in clinical development for solid tumour and lymphoma malignancies. We have drawn the structure as represented in [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 3
Topological polar surface area 97.86
Molecular weight 344.18
XLogP 1.44
No. Lipinski's rules broken 0
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Canonical SMILES NC1CCCCC1Nc1nc(c2cnn(c2)C)c2c(c1F)CNC2=O
Isomeric SMILES N[C@H]1CCCC[C@H]1Nc1nc(c2cnn(c2)C)c2c(c1F)CNC2=O
InChI InChI=1S/C17H21FN6O/c1-24-8-9(6-21-24)15-13-10(7-20-17(13)25)14(18)16(23-15)22-12-5-3-2-4-11(12)19/h6,8,11-12H,2-5,7,19H2,1H3,(H,20,25)(H,22,23)/t11-,12+/m0/s1
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Molecular structure representations generated using Open Babel