AFEGOSTAT

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Synonyms
Status
Molecule Category Free-form
UNII G23AP190YS
EPA CompTox DTXSID20168651

Structure

InChI Key QPYJXFZUIJOGNX-HSUXUTPPSA-N
Smiles OC[C@H]1CNC[C@@H](O)[C@@H]1O
InChI
InChI=1S/C6H13NO3/c8-3-4-1-7-2-5(9)6(4)10/h4-10H,1-3H2/t4-,5-,6-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H13NO3
Molecular Weight 147.17
AlogP -2.08
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 1.0
Polar Surface Area 72.72
Molecular species BASE
Aromatic Rings 0.0
Heavy Atoms 10.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - 7 -
Enzyme
- 20-760 - 220 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Agrobacterium sp.
- - - 7 -
Homo sapiens
- 20-740 - 220 -
Oryctolagus cuniculus
- 760 - - -
Prunus dulcis
- 980 - 110 -
Rattus norvegicus
- 120-680 - - -
Sus scrofa
- 670 - - -

Cross References

Resources Reference
ChEMBL CHEMBL206468
DrugBank DB04545
FDA SRS G23AP190YS
Guide to Pharmacology 7410
PDB IFM
PubChem 447607
SureChEMBL SCHEMBL581577
ZINC ZINC000003813668
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