EXISULIND

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Synonyms
Status
Molecule Category Free-form
UNII K619IIG2R9
EPA CompTox DTXSID6040246

Structure

InChI Key MVGSNCBCUWPVDA-MFOYZWKCSA-N
Smiles CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(S(C)(=O)=O)cc1
InChI
InChI=1S/C20H17FO4S/c1-12-17(9-13-3-6-15(7-4-13)26(2,24)25)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H17FO4S
Molecular Weight 372.42
AlogP 4.03
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 71.44
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 26.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Aspartic protease Aspartic protease AD clan Aspartic protease A22A subfamily Aspartic protease A22A regulatory subfamily
- - - - 9
Enzyme
- - - - 9
Ion channel Other ion channel Miscellaneous ion channel Presenilin ER Ca2+ leak channel family
- - - - 9
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - - 0-9
Mus musculus
- - - - 34-48

Related Entries

Cross References

Resources Reference
ChEBI 64212
ChEMBL CHEMBL488025
DrugBank DB06246
DrugCentral 3219
FDA SRS K619IIG2R9
PDB SLO
PubChem 5472495
SureChEMBL SCHEMBL1651133
ZINC ZINC000012341529
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