NIROGACESTAT

Search structure
Synonyms:
Status: Approved (2023)
Entry Type: Small molecule
Molecule Category: Parent
UNII: QZ62892OFJ

Structure
InChI Key VFCRKLWBYMDAED-REWPJTCUSA-N
Smile 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
- 1-19 - - -
Enzyme
- 1-19 - - -
Ion channel Other ion channel Miscellaneous ion channel Presenilin ER Ca2+ leak channel family
- 1-19 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Fibromatosis, Aggressive 3 D018222 ClinicalTrials
Pancreatic Neoplasms 2 D010190 ClinicalTrials
Breast Neoplasms 2 D001943 ClinicalTrials
Breast Neoplasms 2 D001943 ClinicalTrials
Neoplasms 1 D009369 ClinicalTrials
Multiple Myeloma 1 D009101 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL1770916
DrugBank DB12005
EPA CompTox DTXSID60235679
FDA SRS QZ62892OFJ
Guide to Pharmacology 7746
PubChem 46224413
SureChEMBL SCHEMBL13184754
ZINC ZINC000038217837
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