nirogacestat   Click here for help

GtoPdb Ligand ID: 7746

Synonyms: PF-03084014 | PF3084014 | Z-3181
Compound class: Synthetic organic
Comment: Nirogacestat (PF-3084014) is compound 14f in [1] where it is described as a centrally active γ-secretase inhibitor. PF-3084014 also acts as an inhibitor of the NOTCH signalling pathway, and can promote cell cycle arrest and induce apoptosis in leukemia cells [3]. As such, it was predicted to enable improved efficacy of the standard chemotherapy used in chronic lymphocytic leukemia (CLL) treatment [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 12
Topological polar surface area 70.98
Molecular weight 489.33
XLogP 5.14
No. Lipinski's rules broken 2
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Canonical SMILES CCCC(C(=O)Nc1ncn(c1)C(CNCC(C)(C)C)(C)C)NC1CCc2c(C1)c(F)cc(c2)F
Isomeric SMILES CCC[C@@H](C(=O)Nc1ncn(c1)C(CNCC(C)(C)C)(C)C)N[C@H]1CCc2c(C1)c(F)cc(c2)F
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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
10404 nirogacestat
Synonyms Click here for help
PF-03084014 | PF3084014 | Z-3181
Database Links Click here for help
CAS Registry No. 1290543-63-3 (source: WHO INN record)
ChEMBL Ligand CHEMBL1770916
GtoPdb PubChem SID 223366079
PubChem CID 46224413
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