KU-0060648   Click here for help

GtoPdb Ligand ID: 8011

Synonyms: KU 0060648
Compound class: Synthetic organic
Comment: KU-0060648 is a dual inhibitor of DNA dependent protein kinase (DNA-PK) and the phosphatidylinositol-4,5-bisphosphate 3-kinase (PI3K) α, β and δ subunits. This compound is an analogue of NU-7441 with improved solubility and potency, and additional activity against PI3Ks [1]. This is compound 39 in Cano et al. (2013) [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 1
Rotatable bonds 7
Topological polar surface area 106.5
Molecular weight 582.23
XLogP 5.92
No. Lipinski's rules broken 1
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Canonical SMILES CCN1CCN(CC1)CC(=O)Nc1ccc(c2c1c1ccccc1s2)c1cccc2c1oc(cc2=O)N1CCOCC1
Isomeric SMILES CCN1CCN(CC1)CC(=O)Nc1ccc(c2c1c1ccccc1s2)c1cccc2c1oc(cc2=O)N1CCOCC1
InChI InChI=1S/C33H34N4O4S/c1-2-35-12-14-36(15-13-35)21-29(39)34-26-11-10-23(33-31(26)25-6-3-4-9-28(25)42-33)22-7-5-8-24-27(38)20-30(41-32(22)24)37-16-18-40-19-17-37/h3-11,20H,2,12-19,21H2,1H3,(H,34,39)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
KU 0060648
Database Links Click here for help
ChEMBL Ligand CHEMBL1086377
GtoPdb PubChem SID 249565691
PubChem CID 11964036
Search Google for chemical match using the InChIKey AATCBLYHOUOCTO-UHFFFAOYSA-N
Search Google for chemicals with the same backbone AATCBLYHOUOCTO
UniChem Compound Search for chemical match using the InChIKey AATCBLYHOUOCTO-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey AATCBLYHOUOCTO-UHFFFAOYSA-N

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KU 0060648 (links to external site)
Cat. No. 4840