LEMBOREXANT

Search structure
Synonyms:
Status: Approved (2020)
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 0K5743G68X

Structure
InChI Key MUGXRYIUWFITCP-PGRDOPGGSA-N
Smile Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1
InChI
InChI=1S/C22H20F2N4O2/c1-13-19(11-25-14(2)27-13)30-12-22(15-4-3-5-16(23)8-15)9-18(22)21(29)28-20-7-6-17(24)10-26-20/h3-8,10-11,18H,9,12H2,1-2H3,(H,26,28,29)/t18-,22+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H20F2N4O2
Molecular Weight 410.42
AlogP 3.74
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 77.0
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 30.0

Pharmacology

Action Mechanism of Action Reference
ANTAGONIST Orexin receptor 1 antagonist Other
Primary Target
OX1 receptor
OX2 receptor
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- 6100 - - -
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Orexin receptor
- - - 0-3 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Sleep Initiation and Maintenance Disorders 4 D007319 ClinicalTrials
Sleep Disorders, Circadian Rhythm 2 D020178 ClinicalTrials
Liver Diseases 1 D008107 ClinicalTrials
Sleep Apnea, Obstructive 1 D020181 ClinicalTrials
Kidney Diseases 1 D007674 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 1369764-02-2
ChEMBL CHEMBL3545367
DrugBank DB11951
DrugCentral 5360
FDA SRS 0K5743G68X
Guide to Pharmacology 9302
PDB NRK
PubChem 56944144
SureChEMBL SCHEMBL2116558
ZINC ZINC000118073503
CONTENTS