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 (E2006) is an orally active, potent dual orexin receptor antagonist (DORA) [1].
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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
SMILES / InChI / InChIKey
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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
InChI Key MUGXRYIUWFITCP-PGRDOPGGSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (2019))
IUPAC Name Click here for help
(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-fluorophenyl)-N-(5-fluoropyridin-2-yl)cyclopropane-1-carboxamide
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
CAS Registry No. 1369764-02-2 (source: WHO INN record)
ChEMBL Ligand CHEMBL3545367
DrugCentral Ligand 5360
GtoPdb PubChem SID 318164821
PubChem CID 56944144
RCSB PDB Ligand NRK
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UniChem Connectivity Search for chemical match using the InChIKey MUGXRYIUWFITCP-PGRDOPGGSA-N