TAK-733   Click here for help

GtoPdb Ligand ID: 9911

Synonyms: compound 17 [PMID: 21310613] | example 18 [US8470837] | TAK733
PDB Ligand
Compound class: Synthetic organic
Comment: TAK-733 is a potent and selective MEK inhibitor with an allosteric binding mode, that was designed as a novel cancer chemotherapeutic [3].
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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 5
Topological polar surface area 109.38
Molecular weight 504.01
XLogP 2.69
No. Lipinski's rules broken 0
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Canonical SMILES OCC(Cn1cnc2c(c1=O)c(Nc1ccc(cc1F)I)c(c(=O)n2C)F)O
Isomeric SMILES OC[C@@H](Cn1cnc2c(c1=O)c(Nc1ccc(cc1F)I)c(c(=O)n2C)F)O
InChI InChI=1S/C17H15F2IN4O4/c1-23-15-12(16(27)24(7-21-15)5-9(26)6-25)14(13(19)17(23)28)22-11-3-2-8(20)4-10(11)18/h2-4,7,9,22,25-26H,5-6H2,1H3/t9-/m1/s1
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Molecular structure representations generated using Open Babel