VORTIOXETINE

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC N06AX26
UNII 3O2K1S3WQV

Structure

InChI Key YQNWZWMKLDQSAC-UHFFFAOYSA-N
Smiles Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
InChI
InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H22N2S
Molecular Weight 298.46
AlogP 3.86
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 15.27
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 21.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
- - - 9.5-26 92.5-95.1
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC06 neurotransmitter transporter family
- 2.9-2.9 - - 101.1
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 9.5-26 92.5-95.1
Rattus norvegicus
- 2.9-2.9 - - 101.1

Cross References

Resources Reference
ChEBI 76016
ChEMBL CHEMBL2104993
DrugBank DB09068
DrugCentral 4806
FDA SRS 3O2K1S3WQV
Guide to Pharmacology 7351
PharmGKB PA166122595
PubChem 9966051
SureChEMBL SCHEMBL236115
ZINC ZINC000034051848
CONTENTS