DUVOGLUSTAT

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
UNII FZ56898FLE
EPA CompTox DTXSID70172647

Structure

InChI Key LXBIFEVIBLOUGU-JGWLITMVSA-N
Smiles OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O
InChI
InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H13NO4
Molecular Weight 163.17
AlogP -2.97
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 1.0
Polar Surface Area 92.95
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 11.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 40-400 - 14-160 0.8-100
Enzyme
- 30-650 - 14-160 0.8-100
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bos taurus
- 400 - - 0-4.6
Canavalia ensiformis
- - - - 17.4
Coffea arabica
- - - - 13.7
Escherichia coli
- - - - 0.8
Geobacillus stearothermophilus
- 450-650 - - -
Helix pomatia
- - - - 4.8
Homo sapiens
- 40-270 - 59 9.6-95
Mus musculus
- - - - 15.57
Mycobacterium smegmatis
- - - 250 -
Oryctolagus cuniculus
- 190 - - -
Oryza sativa
- 30-440 - - -
Penicillium decumbens
- - - - 45.6
Prunus dulcis
- - - - 12.1-50
Rattus norvegicus
- 120-650 - - 25-100
Saccharomyces cerevisiae
- 500 - - 36.8
rice
- 30-50 - 14-160 -

Related Entries

Cross References

Resources Reference
ChEBI 44369
ChEMBL CHEMBL307429
DrugBank DB03206
FDA SRS FZ56898FLE
Guide to Pharmacology 4642
KEGG C16843
PDB NOJ
PubChem 29435
SureChEMBL SCHEMBL2969
ZINC ZINC000003794714
CONTENTS