tamatinib   

GtoPdb Ligand ID: 5706

Synonyms: R 406 | R-406 | R406 free base
Compound class: Synthetic organic
Comment: Tamatinib (R406) is a potent ATP-competitive (Type I) Syk inhibitor. It is the active form of the prodrug fostamatinib.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 128.75
Molecular weight 470.17
XLogP 2.72
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1cc(Nc2ncc(c(n2)Nc2ccc3c(n2)NC(=O)C(O3)(C)C)F)cc(c1OC)OC
Isomeric SMILES COc1cc(Nc2ncc(c(n2)Nc2ccc3c(n2)NC(=O)C(O3)(C)C)F)cc(c1OC)OC
InChI InChI=1S/C22H23FN6O5/c1-22(2)20(30)28-19-13(34-22)6-7-16(27-19)26-18-12(23)10-24-21(29-18)25-11-8-14(31-3)17(33-5)15(9-11)32-4/h6-10H,1-5H3,(H3,24,25,26,27,28,29,30)
InChI Key NHHQJBCNYHBUSI-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
Prodrug fostamatinib
IUPAC Name
6-[[5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[2,3-e][1,4]oxazin-3-one
Synonyms
R 406 | R-406 | R406 free base
Database Links
CAS Registry No. 841290-80-0
ChEMBL Ligand CHEMBL475251
GtoPdb PubChem SID 178102333
PubChem CID 11213558
RCSB PDB Ligand 585
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SynPHARM 79688 (in complex with spleen associated tyrosine kinase)
81294 (in complex with spleen associated tyrosine kinase)
85059 (in complex with spleen associated tyrosine kinase)