GABEXATE

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Synonyms
Status
Molecule Category Free-form
UNII 4V7M9137X9
EPA CompTox DTXSID9048566

Structure

InChI Key YKGYIDJEEQRWQH-UHFFFAOYSA-N
Smiles CCOC(=O)c1ccc(OC(=O)CCCCCNC(=N)N)cc1
InChI
InChI=1S/C16H23N3O4/c1-2-22-15(21)12-7-9-13(10-8-12)23-14(20)6-4-3-5-11-19-16(17)18/h7-10H,2-6,11H2,1H3,(H4,17,18,19)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H23N3O4
Molecular Weight 321.38
AlogP 1.6
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 117.0
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 23.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Serine protease Serine protease PA clan Serine protease S1A subfamily
- 431-687 - - -
Enzyme Protease Serine protease
- 431-687 - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters
- 900 - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC47 family of multidrug and toxin extrusion transporters
- 500 - - 96
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bos taurus
- - - 72 -
Homo sapiens
- 383-900 - - 96

Related Entries

Cross References

Resources Reference
ChEBI 93036
ChEMBL CHEMBL87563
DrugBank DB12831
DrugCentral 3257
FDA SRS 4V7M9137X9
Guide to Pharmacology 7863
PubChem 3447
SureChEMBL SCHEMBL446024
ZINC ZINC000002002226
CONTENTS