AZD7648   Click here for help

GtoPdb Ligand ID: 10601

Synonyms: AZD-7648 | compound 16 [PMID: 31851518]
PDB Ligand
Compound class: Synthetic organic
Comment: AZD7648 is a selective inhibitor of DNA-dependent protein kinase (DNA-PK) [1]. DNA-PK is responsible for recognising and repairing double-strand DNA breaks in damaged DNA, and is a cancer drug target. AZD7648 is orally bioavailable.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 104.16
Molecular weight 380.17
XLogP 0.4
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES Cc1cc2ncnn2cc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C
Isomeric SMILES Cc1cc2ncnn2cc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C
InChI InChI=1S/C18H20N8O2/c1-11-7-15-20-10-21-25(15)9-13(11)22-17-19-8-14-16(23-17)26(18(27)24(14)2)12-3-5-28-6-4-12/h7-10,12H,3-6H2,1-2H3,(H,19,22,23)
InChI Key XISVSTPEXYIKJL-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-(oxan-4-yl)purin-8-one
Synonyms Click here for help
AZD-7648 | compound 16 [PMID: 31851518]
Database Links Click here for help
CAS Registry No. 2230820-11-6 (source: PubChem)
GtoPdb PubChem SID 404859048
PubChem CID 135151360
RCSB PDB Ligand MBW
Search Google for chemical match using the InChIKey XISVSTPEXYIKJL-UHFFFAOYSA-N
Search Google for chemicals with the same backbone XISVSTPEXYIKJL
UniChem Compound Search for chemical match using the InChIKey XISVSTPEXYIKJL-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey XISVSTPEXYIKJL-UHFFFAOYSA-N