DESVENLAFAXINE

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Trade Names
Synonyms
ODV
Status
Molecule Category Free-form
ATC N06AX23
UNII NG99554ANW
EPA CompTox DTXSID40869118

Structure

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

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H25NO2
Molecular Weight 263.38
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 DailyMed
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
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 Adrenergic receptor
- 60 - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC06 neurotransmitter transporter family
- 17-53 - 15 -
Assay Description Organism Bioactivity Reference
Inhibition of binding of [3H]imipramine to imipramine receptor in rat brain None 60.0 nM
Inhibition of uptake of tritiated serotonin (5-HT) into rat brain synaptosomes None 180.0 nM
Displacement of [3H]-nisoxetine from Sprague-Dawley rat brain NET after 1 hr Rattus norvegicus 316.0 nM
Displacement of [3H]-citalopram from Sprague-Dawley rat brain SERT after 1 hr Rattus norvegicus 324.0 nM
Displacement of [3H]WIN35428 from human DAT transfected in HEK293 cells after 3 hrs by Wallac counting analysis Homo sapiens 854.0 nM
Displacement of [3H]Nisoxetine from human NET transfected in HEK293 cells after 3 hrs by Wallac counting analysis Homo sapiens 650.0 nM
Displacement of [3H]citalopram from human SERT transfected in HEK293 cells after 3 hrs by Wallac counting analysis Homo sapiens 17.0 nM Displacement of [3H]citalopram from human SERT transfected in HEK293 cells after 3 hrs by Wallac counting analysis Homo sapiens 15.0 nM
Inhibition of human SERT expressed in CHO cells assessed as reduction of [3H]-5-HT re-uptake preincubated for 10 mins followed by [3H]-5-HT addition measured after 10 mins by liquid scintillation counting Homo sapiens 53.0 nM
Inhibition of human NET expressed in CHO cells assessed as reduction of [3H]-NE re-uptake preincubated for 10 mins followed by [3H]-NE addition measured after 10 mins by liquid scintillation counting Homo sapiens 538.0 nM
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 6.62 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus 0.01 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus 0.01 %

Related Entries

Environmental Exposure

Environmental Exposure Map
Countries
USA

Cross References

Resources Reference
ChEBI 83527
ChEMBL CHEMBL1118
DrugBank DB06700
DrugCentral 4380
FDA SRS NG99554ANW
Human Metabolome Database HMDB0060532
Guide to Pharmacology 7158
KEGG D07793
PharmGKB PA165958374
PubChem 125017
SureChEMBL SCHEMBL34864
ZINC ZINC02525885
CONTENTS