KU-60019   

GtoPdb Ligand ID: 8041

Compound class: Synthetic organic
Comment: KU-60019 [1] is an inhibitor that can be used as a tool compound to study the activity of the atypical protein kinase ATM. Known off-target inhibition has been determined for the β, γ and δ PI3 kinases.
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 109.55
Molecular weight 547.21
XLogP 4.93
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C(Nc1ccc2c(c1)Cc1c(S2)c(ccc1)c1cc(=O)cc(o1)N1CCOCC1)CN1CC(C)OC(C1)C
Isomeric SMILES O=C(Nc1ccc2c(c1)Cc1c(S2)c(ccc1)c1cc(=O)cc(o1)N1CCOCC1)CN1C[C@H](C)O[C@@H](C1)C
InChI InChI=1S/C30H33N3O5S/c1-19-16-32(17-20(2)37-19)18-28(35)31-23-6-7-27-22(13-23)12-21-4-3-5-25(30(21)39-27)26-14-24(34)15-29(38-26)33-8-10-36-11-9-33/h3-7,13-15,19-20H,8-12,16-18H2,1-2H3,(H,31,35)/t19-,20+
InChI Key SCELLOWTHJGVIC-BGYRXZFFSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[5-(6-morpholin-4-yl-4-oxopyran-2-yl)-9H-thioxanthen-2-yl]acetamide
Database Links
CAS Registry No. 925701-49-1
ChEMBL Ligand CHEMBL2140173
GtoPdb PubChem SID 249565721
PubChem CID 15953870
Search Google for chemical match using the InChIKey SCELLOWTHJGVIC-BGYRXZFFSA-N
Search Google for chemicals with the same backbone SCELLOWTHJGVIC
Search UniChem for chemical match using the InChIKey SCELLOWTHJGVIC-BGYRXZFFSA-N
Search UniChem for chemicals with the same backbone SCELLOWTHJGVIC