GSK256073   Click here for help

GtoPdb Ligand ID: 8470

Synonyms: GSK 256073 | GSK-256073
PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 83.54
Molecular weight 256.07
XLogP 3.46
No. Lipinski's rules broken 0

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

SMILES / InChI / InChIKey
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Canonical SMILES CCCCCn1c(=O)[nH]c(=O)c2c1nc([nH]2)Cl
Isomeric SMILES CCCCCn1c(=O)[nH]c(=O)c2c1nc([nH]2)Cl
InChI InChI=1S/C10H13ClN4O2/c1-2-3-4-5-15-7-6(12-9(11)13-7)8(16)14-10(15)17/h2-5H2,1H3,(H,12,13)(H,14,16,17)
InChI Key CGAMDQCXAAOFSR-UHFFFAOYSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
8-chloro-3-pentyl-7H-purine-2,6-dione
Synonyms Click here for help
GSK 256073 | GSK-256073
Database Links Click here for help
Specialist databases
GPCRdb Ligand GSK256073
Other databases
GtoPdb PubChem SID 252166680
PubChem CID 46215799
RCSB PDB Ligand OKL
Search Google for chemical match using the InChIKey CGAMDQCXAAOFSR-UHFFFAOYSA-N
Search Google for chemicals with the same backbone CGAMDQCXAAOFSR
UniChem Compound Search for chemical match using the InChIKey CGAMDQCXAAOFSR-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey CGAMDQCXAAOFSR-UHFFFAOYSA-N

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MedChemExpress
GSK256073 (links to external site)
Cat. No. HY-119222