LEMBOREXANT

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Synonyms
Status
Molecule Category Free-form
UNII 0K5743G68X

Structure

InChI Key MUGXRYIUWFITCP-PGRDOPGGSA-N
Smiles 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

Mechanism of Action Action Reference
Orexin receptor 1 antagonist ANTAGONIST Other
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
- - - 0.44-6 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 0.44-6 -

Target Conservation

Protein: Orexin receptor 1
Description: Orexin/Hypocretin receptor type 1
Organism : Homo sapiens
O43613 ENSG00000121764
Protein: Orexin receptor 2
Description: Orexin receptor type 2
Organism : Homo sapiens
O43614 ENSG00000137252

Cross References

Resources Reference
ChEMBL CHEMBL3545367
DrugBank DB11951
DrugCentral 5360
FDA SRS 0K5743G68X
Guide to Pharmacology 9302
PDB NRK
PubChem 56944144
SureChEMBL SCHEMBL2116558
ZINC ZINC000118073503
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