DU172   Click here for help

GtoPdb Ligand ID: 9530

PDB Ligand
Compound class: Synthetic organic
Comment: Selective covalent A1 receptor antagonist.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 144.3
Molecular weight 519.2
XLogP 4.99
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCCn1c(=O)n(CCCNC(=O)c2ccc(cc2)S(=O)(=O)F)c2c(c1=O)nc([nH]2)C1CCCCC1
Isomeric SMILES CCCn1c(=O)n(CCCNC(=O)c2ccc(cc2)S(=O)(=O)F)c2c(c1=O)nc([nH]2)C1CCCCC1
InChI InChI=1S/C24H30FN5O5S/c1-2-14-30-23(32)19-21(28-20(27-19)16-7-4-3-5-8-16)29(24(30)33)15-6-13-26-22(31)17-9-11-18(12-10-17)36(25,34)35/h9-12,16H,2-8,13-15H2,1H3,(H,26,31)(H,27,28)
InChI Key KAJVJPLKXGLLDA-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[3-(8-cyclohexyl-2,6-dioxo-1-propyl-7H-purin-3-yl)propylcarbamoyl]benzenesulfonyl fluoride
Database Links Click here for help
Specialist databases
GPCRdb Ligand DU172
Other databases
GtoPdb PubChem SID 336446916
PubChem CID 10839674
RCSB PDB Ligand DU1
Search Google for chemical match using the InChIKey KAJVJPLKXGLLDA-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey KAJVJPLKXGLLDA-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey KAJVJPLKXGLLDA-UHFFFAOYSA-N