SIVELESTAT

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Synonyms
Status
Molecule Category Free-form
UNII DWI62G0P59
EPA CompTox DTXSID9048304

Structure

InChI Key BTGNGJJLZOIYID-UHFFFAOYSA-N
Smiles CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1
InChI
InChI=1S/C20H22N2O7S/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H22N2O7S
Molecular Weight 434.47
AlogP 2.25
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 138.87
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 30.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Serine protease Serine protease PA clan Serine protease S1A subfamily
- 10-704 - 24-200 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- - - - 31.7-51.8
Homo sapiens
- 10-704 - 24-200 15-61
Mus musculus
- 145.39 - - -

Cross References

Resources Reference
ChEBI 135704
ChEMBL CHEMBL76688
DrugBank DB12863
DrugCentral 2452
FDA SRS DWI62G0P59
Guide to Pharmacology 6441
PubChem 107706
SureChEMBL SCHEMBL123221
ZINC ZINC000021298097
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