NU-7441   Click here for help

GtoPdb Ligand ID: 8010

Synonyms: KU-57788 | NU7441
PDB Ligand
Compound class: Synthetic organic
Comment: NU-7441 is a potent and selective, ATP-competitive inhibitor of DNA-dependent protein kinase (DNA-PK) [2]. It is compound 22g in Leahy et al. (2004) [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 2
Topological polar surface area 70.92
Molecular weight 413.11
XLogP 7.08
No. Lipinski's rules broken 1
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Canonical SMILES O=c1cc(oc2c1cccc2c1cccc2c1sc1c2cccc1)N1CCOCC1
Isomeric SMILES O=c1cc(oc2c1cccc2c1cccc2c1sc1c2cccc1)N1CCOCC1
InChI InChI=1S/C25H19NO3S/c27-21-15-23(26-11-13-28-14-12-26)29-24-17(6-3-9-20(21)24)19-8-4-7-18-16-5-1-2-10-22(16)30-25(18)19/h1-10,15H,11-14H2
Classification Click here for help
Compound class Synthetic organic
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Synonyms Click here for help
KU-57788 | NU7441
Database Links Click here for help
CAS Registry No. 503468-95-9
ChEMBL Ligand CHEMBL188678
GtoPdb PubChem SID 249565690
PubChem CID 11327430
RCSB PDB Ligand 2R4
Search Google for chemical match using the InChIKey JAMULYFATHSZJM-UHFFFAOYSA-N
Search Google for chemicals with the same backbone JAMULYFATHSZJM
UniChem Compound Search for chemical match using the InChIKey JAMULYFATHSZJM-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey JAMULYFATHSZJM-UHFFFAOYSA-N

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NU 7441 (links to external site)
Cat. No. 3712