seltorexant   Click here for help

GtoPdb Ligand ID: 9308

Synonyms: JNJ-42847922 | JNJ-922 | JNJ42847922 | MIN-202
Compound class: Synthetic organic
Comment: Seltorexant (JNJ-42847922) is an investigational, selective OX2 receptor antagonist (2-SORA) [1]. It is one of the compounds claimed in patent WO2011050198, where it is Example 107 [2]. This compound is being developed jointly by Minerva Neurosciences and Janssen Pharmaceuticals for the treatment of major depression disorder and insomnia.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 79.52
Molecular weight 407.19
XLogP 3.49
No. Lipinski's rules broken 0
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Canonical SMILES Cc1cc(C)nc(n1)N1CC2C(C1)CN(C2)C(=O)c1c(F)cccc1n1nccn1
Isomeric SMILES Cc1cc(C)nc(n1)N1CC2C(C1)CN(C2)C(=O)c1c(F)cccc1n1nccn1
InChI InChI=1S/C21H22FN7O/c1-13-8-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)19-17(22)4-3-5-18(19)29-23-6-7-24-29/h3-8,15-16H,9-12H2,1-2H3
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
10352 seltorexant
Synonyms Click here for help
JNJ-42847922 | JNJ-922 | JNJ42847922 | MIN-202
Database Links Click here for help
Specialist databases
GPCRdb Ligand seltorexant
Other databases
BindingDB Ligand 118454
GtoPdb PubChem SID 318164827
PubChem CID 67116280
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