TAK-070   Click here for help

GtoPdb Ligand ID: 6940

Compound class: Synthetic organic
Comment: TAK-070 from Takeda shows partial reduction in Aβ as well as increase in sAPPα in animal models. The noncompetitive BACE1 inhibition may be sufficient to modify amyloid pathology and ameliorate cognitive deficits in Alzheimer's Diseases without causing potential adverse events by complete BACE1 ablation.[1]
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 7
Topological polar surface area 12.47
Molecular weight 385.24
XLogP 6.92
No. Lipinski's rules broken 1
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Canonical SMILES CN(CCC1CCc2c(C1)ccc(c2)OCc1ccc(cc1)c1ccccc1)C
Isomeric SMILES CN(CC[C@@H]1CCc2c(C1)ccc(c2)OCc1ccc(cc1)c1ccccc1)C
InChI InChI=1S/C27H31NO/c1-28(2)17-16-21-8-13-26-19-27(15-14-25(26)18-21)29-20-22-9-11-24(12-10-22)23-6-4-3-5-7-23/h3-7,9-12,14-15,19,21H,8,13,16-18,20H2,1-2H3/t21-/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
CAS Registry No. 212571-56-7 (source: Scifinder)
GtoPdb PubChem SID 178103522
PubChem CID 10112962
Search Google for chemical match using the InChIKey SETMAZMOXYOEJA-NRFANRHFSA-N
Search Google for chemicals with the same backbone SETMAZMOXYOEJA
UniChem Compound Search for chemical match using the InChIKey SETMAZMOXYOEJA-NRFANRHFSA-N
UniChem Connectivity Search for chemical match using the InChIKey SETMAZMOXYOEJA-NRFANRHFSA-N