FILOREXANT

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Synonyms
Status
Molecule Category Free-form
UNII E6BTT8VA5Z
EPA CompTox DTXSID50148764

Structure

InChI Key NPFDWHQSDBWQLH-QZTJIDSGSA-N
Smiles Cc1ccc(-c2ncccn2)c(C(=O)N2C[C@H](COc3ccc(F)cn3)CC[C@H]2C)c1
InChI
InChI=1S/C24H25FN4O2/c1-16-4-8-20(23-26-10-3-11-27-23)21(12-16)24(30)29-14-18(6-5-17(29)2)15-31-22-9-7-19(25)13-28-22/h3-4,7-13,17-18H,5-6,14-15H2,1-2H3/t17-,18-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H25FN4O2
Molecular Weight 420.49
AlogP 4.31
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 5.0
Polar Surface Area 68.21
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 31.0

Pharmacology

Mechanism of Action Action Reference
Orexin receptor antagonist ANTAGONIST PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Orexin receptor
- 11-17 - 0.1995-2.9 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 11-17 - 0.1995-2.9 -

Cross References

Resources Reference
ChEMBL CHEMBL2107822
DrugBank DB12158
FDA SRS E6BTT8VA5Z
Guide to Pharmacology 4460
PDB NT5
PubChem 25128145
SureChEMBL SCHEMBL1716633
ZINC ZINC000043201232
CONTENTS