SEMAGACESTAT

Search structure
Synonyms:
Status: Phase 3
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 3YN0602W4W

Structure
InChI Key PKXWXXPNHIWQHW-RCBQFDQVSA-N
Smile CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChI
InChI=1S/C19H27N3O4/c1-11(2)16(23)18(25)20-12(3)17(24)21-15-14-8-6-5-7-13(14)9-10-22(4)19(15)26/h5-8,11-12,15-16,23H,9-10H2,1-4H3,(H,20,25)(H,21,24)/t12-,15-,16-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H27N3O4
Molecular Weight 361.44
AlogP 0.38
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 98.74
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 26.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Gamma-secretase inhibitor PubMed
Primary Target
presenilin 1
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
126 3-200 - - -
Enzyme
126 3-200 - - -
Ion channel Other ion channel Miscellaneous ion channel Presenilin ER Ca2+ leak channel family
126 3-200 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Alzheimer Disease 3 D000544 ClinicalTrials

Cross References

Resources Reference
CAS NUMBER 425386-60-3
ChEBI 131158
ChEMBL CHEMBL520733
DrugBank DB12463
EPA CompTox DTXSID10235740
FDA SRS 3YN0602W4W
Guide to Pharmacology 6978
PDB ESF
PubChem 9843750
SureChEMBL SCHEMBL417581
ZINC ZINC000003989041
CONTENTS