compound 7 [PMID: 34333981]   Click here for help

GtoPdb Ligand ID: 11894

Compound class: Synthetic organic
Comment: This is a tool compound that was identified as an inhibitor of several understudied kinases; AP2 associated kinase 1 (AAK1), serine/threonine kinase 17a (DRAK1; STK17A), serine/threonine kinase 17b (DRAK2; STK17B) and microtubule affinity regulating kinase 1 (MARK1) [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 11
Topological polar surface area 96.76
Molecular weight 489.11
XLogP 3.98
No. Lipinski's rules broken 0
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Canonical SMILES O=C(C1CCC1)NCCCNc1nc(ncc1Br)Nc1cn(nc1C)CC(F)(F)F
Isomeric SMILES Cc1nn(CC(F)(F)F)cc1Nc1ncc(Br)c(NCCCNC(=O)C2CCC2)n1
InChI InChI=1S/C18H23BrF3N7O/c1-11-14(9-29(28-11)10-18(20,21)22)26-17-25-8-13(19)15(27-17)23-6-3-7-24-16(30)12-4-2-5-12/h8-9,12H,2-7,10H2,1H3,(H,24,30)(H2,23,25,26,27)
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Compound class Synthetic organic
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Database Links Click here for help
GtoPdb PubChem SID 461663449
PubChem CID 145900914
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