General Information of the Compound
| Compound ID |
CP0041572
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| Compound Name |
BDBM50249542
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| Synonyms |
R 406
R-406
R406 free base
tamatinib
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| Structure |
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| Formula |
C22H23FN6O5
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| Molecular Weight |
470.461
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| Canonical SMILES |
COc1cc(Nc2ncc(F)c(Nc3ccc4OC(C)(C)C(=O)Nc4n3)n2)cc(OC)c1OC
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| 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)
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| InChIKey |
NHHQJBCNYHBUSI-UHFFFAOYSA-N
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| CAS |
841290-80-0
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00951, Proto-oncogene tyrosine-protein kinase receptor Ret
Protein ID: PT01204, Receptor-type tyrosine-protein kinase FLT3
Protein ID: PT01214, Tyrosine-protein kinase JAK2
Protein ID: PT01441, Tyrosine-protein kinase SYK
Clinical Information about the Compound