SELTOREXANT

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: AIS8N3O50B

Structure
InChI Key SQOCEMCKYDVLMM-UHFFFAOYSA-N
Smile 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
Hydrogen Bond Donor 0.0
Number of Rotational Bond 3.0
Polar Surface Area 80.04
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 30.0

Pharmacology

Action Mechanism of Action Reference
ANTAGONIST Orexin receptor 2 antagonist PubMed PubMed
Primary Target
OX2 receptor
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
- - - 1277 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Depressive Disorder, Major 3 D003865 ClinicalTrials
Sleep Initiation and Maintenance Disorders 2 D007319 ClinicalTrials
Sleep Apnea, Obstructive 1 D020181 ClinicalTrials
Kidney Diseases 1 D007674 ClinicalTrials
Liver Diseases 1 D008107 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 1452539-75-1
ChEMBL CHEMBL3597971
FDA SRS AIS8N3O50B
Guide to Pharmacology 9308
PubChem 86278359
SureChEMBL SCHEMBL1671257
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