NIROGACESTAT

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Synonyms
Status
Molecule Category Free-form
UNII QZ62892OFJ
EPA CompTox DTXSID60235679

Structure

InChI Key VFCRKLWBYMDAED-REWPJTCUSA-N
Smiles CCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)CNCC(C)(C)C)cn1
InChI
InChI=1S/C27H41F2N5O/c1-7-8-23(32-20-10-9-18-11-19(28)12-22(29)21(18)13-20)25(35)33-24-14-34(17-31-24)27(5,6)16-30-15-26(2,3)4/h11-12,14,17,20,23,30,32H,7-10,13,15-16H2,1-6H3,(H,33,35)/t20-,23-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H41F2N5O
Molecular Weight 489.66
AlogP 4.79
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 70.98
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 35.0

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
- 1.2-19.15 - - -
Enzyme
- 1.2-19.15 - - -
Ion channel Other ion channel Miscellaneous ion channel Presenilin ER Ca2+ leak channel family
- 1.2-19.15 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1.2-19.15 - - -

Cross References

Resources Reference
ChEMBL CHEMBL1770916
DrugBank DB12005
FDA SRS QZ62892OFJ
Guide to Pharmacology 7746
PubChem 46224413
SureChEMBL SCHEMBL13184754
ZINC ZINC000038217837
CONTENTS