suvorexant   Click here for help

GtoPdb Ligand ID: 2890

Synonyms: Belsomra® | DORA-analogue | MK 4305 | MK-4305
Approved drug PDB Ligand
suvorexant is an approved drug (FDA (2014))
Compound class: Synthetic organic
Comment: Suvorexant is the first approved orexin receptor antagonist drug. It is non-selective, being an equipotent antagonist of OX1 and OX2. The acronym for dual orexin receptor antagonist compounds/drugs is DORA.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 79.77
Molecular weight 450.16
XLogP 5.56
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Cc1ccc(c(c1)C(=O)N1CCN(CCC1C)c1oc2c(n1)cc(cc2)Cl)n1nccn1
Isomeric SMILES Cc1ccc(c(c1)C(=O)N1CCN(CC[C@H]1C)c1oc2c(n1)cc(cc2)Cl)n1nccn1
InChI InChI=1S/C23H23ClN6O2/c1-15-3-5-20(30-25-8-9-26-30)18(13-15)22(31)29-12-11-28(10-7-16(29)2)23-27-19-14-17(24)4-6-21(19)32-23/h3-6,8-9,13-14,16H,7,10-12H2,1-2H3/t16-/m1/s1
InChI Key JYTNQNCOQXFQPK-MRXNPFEDSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (2014))
IUPAC Name Click here for help
[(7R)-4-(5-Chloro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl][5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl]methanone
International Nonproprietary Names Click here for help
INN number INN
9435 suvorexant
Synonyms Click here for help
Belsomra® | DORA-analogue | MK 4305 | MK-4305
Database Links Click here for help
BindingDB Ligand 50318701
CAS Registry No. 1030377-33-3 (source: Scifinder)
ChEMBL Ligand CHEMBL1083659
DrugCentral Ligand 4881
GtoPdb PubChem SID 135650615
PubChem CID 24965990
RCSB PDB Ligand SUV
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SynPHARM 6603 (in complex with OX1 receptor)
6604 (in complex with OX2 receptor)
Wikipedia Suvorexant