filorexant   Click here for help

GtoPdb Ligand ID: 4460

Synonyms: MK 6096 | MK-6096 | MK6096
PDB Ligand
Compound class: Synthetic organic
Comment: Filorexant is a dual orexin receptor antagonist (DORA) [3]. The compound was being developed by Merck Sharp & Dohme Corp. as a potential treatment for insomnia.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 68.21
Molecular weight 420.2
XLogP 4.3
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Cc1ccc(c(c1)C(=O)N1CC(CCC1C)COc1ccc(cn1)F)c1ncccn1
Isomeric SMILES Cc1ccc(c(c1)C(=O)N1C[C@@H](CC[C@H]1C)COc1ccc(cn1)F)c1ncccn1
InChI InChI=1S/C24H25FN4O2/c1-16-4-8-20(23-26-10-3-11-27-23)21(12-16)24(30)29-14-18(6-5-17(29)2)15-31-22-9-7-19(25)13-28-22/h3-4,7-13,17-18H,5-6,14-15H2,1-2H3/t17-,18-/m1/s1
InChI Key NPFDWHQSDBWQLH-QZTJIDSGSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[(2R,5R)-5-[(5-fluoropyridin-2-yl)oxymethyl]-2-methylpiperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
International Nonproprietary Names Click here for help
INN number INN
9671 filorexant
Synonyms Click here for help
MK 6096 | MK-6096 | MK6096
Database Links Click here for help
CAS Registry No. 1088991-73-4
ChEMBL Ligand CHEMBL2107822
GtoPdb PubChem SID 135650616
PubChem CID 25128145
RCSB PDB Ligand NT5
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Wikipedia Filorexant