Structure

InChI Key DRTQHJPVMGBUCF-XVFCMESISA-N
Smiles O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChI
InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H12N2O6
Molecular Weight 244.2
AlogP -2.85
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 124.78
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 17.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - 0.0012 -
Enzyme Transferase
- - - - 4
Enzyme
- - - 0.0012 4
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- - - - 83
Rattus norvegicus
- - - - 4

Related Entries

Cross References

Resources Reference
ChEBI 16704
ChEMBL CHEMBL100259
DrugBank DB02745
FDA SRS WHI7HQ7H85
Human Metabolome Database HMDB0000296
Guide to Pharmacology 4566
KEGG C00299
PDB URI
PharmGKB PA130230921
PubChem 6029
SureChEMBL SCHEMBL20667
ZINC ZINC000002583633