DANAVOREXTON

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Synonyms
Status
Molecule Category Free-form
UNII 1QMD83K4YN

Structure

InChI Key UXZAJSZFFARTEI-YRPNKDGESA-N
Smiles COC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1CO[C@H]1CC[C@@H](c2ccccc2)CC1
InChI
InChI=1S/C21H32N2O5S/c1-27-21(24)23-14-6-9-19(22-29(2,25)26)20(23)15-28-18-12-10-17(11-13-18)16-7-4-3-5-8-16/h3-5,7-8,17-20,22H,6,9-15H2,1-2H3/t17-,18+,19-,20-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H32N2O5S
Molecular Weight 424.56
AlogP 2.88
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 84.94
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 29.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Orexin receptor
5.5 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
5.5 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL4650341
FDA SRS 1QMD83K4YN
CONTENTS