EDIVOXETINE


Synonyms	Edivoxetine LY-2216684 LY-2216684 HYDROCHLORIDE LY2216684
Status
Molecule Category	UNKNOWN
UNII	3W9N3F4JOO
EPA CompTox	DTXSID70152464


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

Structure


InChI Key	CPBHSHYQQLFAPW-ZWKOTPCHSA-N
Smiles	COc1ccc(F)cc1C[C@@](O)(C1CCOCC1)[C@@H]1CNCCO1
InChI	InChI=1S/C18H26FNO4/c1-22-16-3-2-15(19)10-13(16)11-18(21,14-4-7-23-8-5-14)17-12-20-6-9-24-17/h2-3,10,14,17,20-21H,4-9,11-12H2,1H3/t17-,18+/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C18H26FNO4
Molecular Weight	339.41
AlogP	1.52
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	59.95
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	24.0

Bioactivity

Mechanism of Action	Action	Reference
Norepinephrine transporter inhibitor	INHIBITOR	PubMed


Protein: Norepinephrine transporter Description: Sodium-dependent noradrenaline transporter Organism : Homo sapiens P23975 ENSG00000103546

Cross References

Resources	Reference
ChEMBL	CHEMBL2103857
DrugBank	DB09184
FDA SRS	3W9N3F4JOO
PubChem	11186829
SureChEMBL	SCHEMBL14072285
ZINC	ZINC000038342901

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).