LITOXETINE


Synonyms	Litoxetine
Status
Molecule Category	UNKNOWN
UNII	9980ST005G
EPA CompTox	DTXSID30235828


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	MJJDYOLPMGIWND-UHFFFAOYSA-N
Smiles	c1ccc2cc(COC3CCNCC3)ccc2c1
InChI	InChI=1S/C16H19NO/c1-2-4-15-11-13(5-6-14(15)3-1)12-18-16-7-9-17-10-8-16/h1-6,11,16-17H,7-10,12H2

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C16H19NO
Molecular Weight	241.33
AlogP	3.11
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	21.26
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	18.0

Assay Description	Organism	Bioactivity	Reference
Inhibition of radiolabeled serotonin reuptake at human SERT expressed in HEK293 cells	Homo sapiens	6.0 nM
Inhibition of serotonin reuptake at human serotonin transporter expressed in HEK293 cells after 5 mins by scintillation counting	Homo sapiens	5.9 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL471036
DrugBank	DB15038
FDA SRS	9980ST005G
PubChem	65650
SureChEMBL	SCHEMBL119884
ZINC	ZINC000000003647

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).