VANOXERINE

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Synonyms
Status
Molecule Category Free-form
UNII 90X28IKH43
EPA CompTox DTXSID8045143

Structure

InChI Key NAUWTFJOPJWYOT-UHFFFAOYSA-N
Smiles Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChI
InChI=1S/C28H32F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-3,5-6,8-15,28H,4,7,16-22H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H32F2N2O
Molecular Weight 450.57
AlogP 5.32
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 15.71
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 33.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Voltage-gated ion channel Voltage-gated calcium channel
- 320 - - -
Membrane receptor
- 1-43 - 116-318 -
Other membrane protein
- - - 50.8 -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC06 neurotransmitter transporter family
- 0.43-741 - 0.06-497 -6-29
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- 43-320 - 50.8-318 -
Homo sapiens
- 0.71-190 - 4.7-8.8 -6-29
Mus musculus
- - - 12-24.1 -
Oryctolagus cuniculus
- - - 1.5 -
Rattus norvegicus
- 0.43-126 - 1.77-497 -

Cross References

Resources Reference
ChEBI 64089
ChEMBL CHEMBL281594
DrugBank DB03701
FDA SRS 90X28IKH43
Guide to Pharmacology 9983
PubChem 3455
SureChEMBL SCHEMBL246574
ZINC ZINC000022034135
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