SELTOREXANT

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Synonyms
Status
Molecule Category Free-form
UNII AIS8N3O50B

Structure

InChI Key SQOCEMCKYDVLMM-UHFFFAOYSA-N
Smiles Cc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1
InChI
InChI=1S/C21H22FN7O/c1-13-8-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)19-17(22)4-3-5-18(19)29-23-6-7-24-29/h3-8,15-16H,9-12H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H22FN7O
Molecular Weight 407.45
AlogP 2.02
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 3.0
Polar Surface Area 80.04
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 30.0

Pharmacology

Mechanism of Action Action Reference
Orexin receptor 2 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
- - - 9 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 9 -

Target Conservation

Protein: Orexin receptor 2
Description: Orexin receptor type 2
Organism : Homo sapiens
O43614 ENSG00000137252

Cross References

Resources Reference
ChEMBL CHEMBL3597971
FDA SRS AIS8N3O50B
Guide to Pharmacology 9308
PubChem 86278359
SureChEMBL SCHEMBL1671257
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