Ligand Id: 440
Ligand name AS94

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 13
Hydrogen bond donors 2
Rotatable bonds 12
Topological polar surface area 145.24
Molecular weight 536.23
XLogP 1.71
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Summary Biological activity References Structure Similar ligands
Classification
Compound class Synthetic organic
IUPAC Name
ethyl 4-[[2-[[(5Z)-5-(2,6-dioxo-1,3-dipropylpurin-8-ylidene)-1-methyl-2H-pyrazol-3-yl]oxy]acetyl]amino]benzoate
Synonyms
N-[4-(ethoxycarbonyl)phenyl]2-[5-(2,6-dioxo-1,3dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-1-methyl-1H-pyrazol-3-yloxy]-acetamide
Database Links
BindingDB Ligand 50140956
PubChem CID 10196356
Search on ChemSpider ZGYHEWXZOUTFGG-PYCFMQQDSA-N

Please note: some links may refer to related isomers. For more details please contact: curators@iuphar-db.org