MK-0752

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Synonyms
Status
Molecule Category Free-form
UNII 9JD9B4S53T

Structure

InChI Key XCGJIFAKUZNNOR-QCKZDCLWSA-N
Smiles O=C(O)CC[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChI
InChI=1S/C21H21ClF2O4S/c22-15-2-5-17(6-3-15)29(27,28)21(18-13-16(23)4-7-19(18)24)11-9-14(10-12-21)1-8-20(25)26/h2-7,13-14H,1,8-12H2,(H,25,26)/t14-,21+

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H21ClF2O4S
Molecular Weight 442.91
AlogP 5.34
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 71.44
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 29.0

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
- 5-55 - - -
Enzyme
- 5-55 - - -
Ion channel Other ion channel Miscellaneous ion channel Presenilin ER Ca2+ leak channel family
- 5-55 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 5-55 - - 35

Cross References

Resources Reference
ChEMBL CHEMBL4205422
DrugBank DB12852
FDA SRS 9JD9B4S53T
PubChem 9803433
SureChEMBL SCHEMBL756247
ZINC ZINC000100015572
CONTENTS