AVAGACESTAT

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: TQ44WWY45Q

Structure
InChI Key XEAOPVUAMONVLA-QGZVFWFLSA-N
Smile NC(=O)[C@@H](CCC(F)(F)F)N(Cc1ccc(-c2ncon2)cc1F)S(=O)(=O)c1ccc(Cl)cc1
InChI
InChI=1S/C20H17ClF4N4O4S/c21-14-3-5-15(6-4-14)34(31,32)29(17(18(26)30)7-8-20(23,24)25)10-13-2-1-12(9-16(13)22)19-27-11-33-28-19/h1-6,9,11,17H,7-8,10H2,(H2,26,30)/t17-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H17ClF4N4O4S
Molecular Weight 520.89
AlogP 3.92
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 119.39
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 34.0

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
- 0-2 - - -
Enzyme
- 0-2 - - -
Ion channel Other ion channel Miscellaneous ion channel Presenilin ER Ca2+ leak channel family
- 0-2 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Alzheimer Disease 2 D000544 ClinicalTrials

Cross References

Resources Reference
CAS NUMBER 1146699-66-2
ChEMBL CHEMBL1090771
DrugBank DB11893
EPA CompTox DTXSID40150811
FDA SRS TQ44WWY45Q
Guide to Pharmacology 6489
PDB EN9
PubChem 46883536
SureChEMBL SCHEMBL310019
ZINC ZINC000043202993
CONTENTS