lemborexant   Click here for help

GtoPdb Ligand ID: 9302

Synonyms: compound 34 [PMID: 25953512] | Dayvigo® | E-2006 | E2006
Approved drug PDB Ligand
lemborexant is an approved drug (FDA (2019))
Compound class: Synthetic organic
Comment: Lemborexant is an orally active, dual orexin receptor antagonist (DORA) [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 77
Molecular weight 410.16
XLogP 2.5
No. Lipinski's rules broken 0
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Canonical SMILES O=C(C1CC1(COc1cnc(nc1C)C)c1cccc(c1)F)Nc1ccc(cn1)F
Isomeric SMILES O=C([C@@H]1C[C@@]1(COc1cnc(nc1C)C)c1cccc(c1)F)Nc1ccc(cn1)F
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
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (2019))
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
9988 lemborexant
Synonyms Click here for help
compound 34 [PMID: 25953512] | Dayvigo® | E-2006 | E2006
Database Links Click here for help
Specialist databases
GPCRdb Ligand lemborexant
Other databases
CAS Registry No. 1369764-02-2 (source: WHO INN record)
ChEMBL Ligand CHEMBL3545367
DrugCentral Ligand 5360
GtoPdb PubChem SID 318164821
PubChem CID 56944144
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UniChem Compound Search for chemical match using the InChIKey MUGXRYIUWFITCP-PGRDOPGGSA-N
UniChem Connectivity Search for chemical match using the InChIKey MUGXRYIUWFITCP-PGRDOPGGSA-N