APRATASTAT

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Synonyms
Status
Molecule Category Free-form
UNII C6BZ5263BJ

Structure

InChI Key MAVDNGWEBZTACC-HNNXBMFYSA-N
Smiles CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)[C@H]1C(=O)NO
InChI
InChI=1S/C17H22N2O6S2/c1-17(2)15(16(21)18-22)19(9-12-26-17)27(23,24)14-7-5-13(6-8-14)25-11-4-3-10-20/h5-8,15,20,22H,9-12H2,1-2H3,(H,18,21)/t15-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H22N2O6S2
Molecular Weight 414.51
AlogP 0.45
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 116.17
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 27.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Metallo protease Metallo protease MAM clan Metallo protease M10A subfamily
- 8-33 - - -
Enzyme Protease Metallo protease Metallo protease MAM clan Metallo protease M12B subfamily
- 4-440 - - 89-95
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 4-158.49 - - 89-95

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL206815
DrugBank DB13020
FDA SRS C6BZ5263BJ
Guide to Pharmacology 6482
PubChem 11452716
SureChEMBL SCHEMBL2834310
ZINC ZINC000028571311
CONTENTS