Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key ZOIRLRGDSXUXTQ-UHFFFAOYSA-N
Smiles OC(CC(C(=O)O)C(=O)O)c1nc[nH]n1
InChI
InChI=1S/C7H9N3O5/c11-4(5-8-2-9-10-5)1-3(6(12)13)7(14)15/h2-4,11H,1H2,(H,12,13)(H,14,15)(H,8,9,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H9N3O5
Molecular Weight 215.16
AlogP -1.33
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 136.4
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 15.0
Assay Description Organism Bioactivity Reference
Inhibition of Saccharomyces cerevisiae imidazole glycerol-phosphate dehydratase expressed in Escherichia coli Saccharomyces cerevisiae 500000.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL153131
PubChem 44367694