DESVENLAFAXINE FUMARATE


Trade Names	DESVENLAFAXINE
Synonyms	Desvenlafaxine fumarate O-desmethylvenlafaxine fumarate
Status
Molecule Category	Mixture
UNII	R5JHD7L72A


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

Structure


InChI Key	YETWCSLOYUZBLK-JITBQSAISA-N
Smiles	CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1.O.O=C(O)/C=C/C(=O)O
InChI	InChI=1S/C16H25NO2.C4H4O4.H2O/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16;5-3(6)1-2-4(7)8;/h6-9,15,18-19H,3-5,10-12H2,1-2H3;1-2H,(H,5,6)(H,7,8);1H2/b;2-1+;

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C20H31NO7
Molecular Weight	397.47
AlogP	2.73
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	43.7
Molecular species	BASE
Aromatic Rings	1.0
Heavy Atoms	19.0

Bioactivity

Mechanism of Action	Action	Reference
Norepinephrine transporter inhibitor	INHIBITOR	FDA


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











Protein: Serotonin transporter Description: Sodium-dependent serotonin transporter Organism : Homo sapiens P31645 ENSG00000108576

Cross References

Resources	Reference
ChEMBL	CHEMBL3989861
FDA SRS	R5JHD7L72A
PubChem	13520322
SureChEMBL	SCHEMBL3405491

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).