compound 8e [PMID: 24432909]   Click here for help

GtoPdb Ligand ID: 8137

Compound class: Synthetic organic
Comment: Compound 8e it was tested in a medicinal chemistry study to identify small molecule inhibitors of mutated anaplastic lymphoma kinase (Alk) which confer crizotinib resistance [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 159.92
Molecular weight 470.15
XLogP 2.51
No. Lipinski's rules broken 0
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Canonical SMILES OCC(c1nc(c(s1)c1cnc(c(c1)OC(c1cc(F)ccc1n1nccn1)C)N)C)(O)C
Isomeric SMILES OC[C@](c1nc(c(s1)c1cnc(c(c1)O[C@@H](c1cc(F)ccc1n1nccn1)C)N)C)(O)C
InChI InChI=1S/C22H23FN6O3S/c1-12-19(33-21(28-12)22(3,31)11-30)14-8-18(20(24)25-10-14)32-13(2)16-9-15(23)4-5-17(16)29-26-6-7-27-29/h4-10,13,30-31H,11H2,1-3H3,(H2,24,25)/t13-,22-/m1/s1
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Molecular structure representations generated using Open Babel