KETANSERIN

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Synonyms
Status
Molecule Category Free-form
ATC C02KD01
UNII 97F9DE4CT4
EPA CompTox DTXSID3023188

Structure

InChI Key FPCCSQOGAWCVBH-UHFFFAOYSA-N
Smiles O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1
InChI
InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H22FN3O3
Molecular Weight 395.43
AlogP 2.42
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 75.17
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 29.0

Pharmacology

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
- 15 8.128-15.85 - 52-91
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Dopamine receptor
- - - 3.5-491 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Histamine receptor
- - 1.413 2 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
1.04 0.35-290 0.2818-794.33 0.23-180 42-100
Membrane receptor
1.04 0.35-290 0.2818-794.33 0.23-180 42-100
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC18 family of vesicular amine transporters
- 100-180 - 77-353 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bos taurus
- - - 43.65 -
Cavia porcellus
- - 1.413 - -
Homo sapiens
1.04 0.35-290 - 0.23-353 42-100
Mus musculus
- 100 - - 49-100
Oryctolagus cuniculus
- 26 - - -
Rattus norvegicus
- 2.63-27.8 0.2818-1.349 0.47-491 46-90
Sus scrofa
- - 1.318 100 -

Cross References

Resources Reference
CAS NUMBER 74050-98-9
ChEBI 6123
ChEMBL CHEMBL51
DrugBank DB12465
DrugCentral 1524
FDA SRS 97F9DE4CT4
Guide to Pharmacology 88
KEGG C07464
PubChem 3822
SureChEMBL SCHEMBL34294
ZINC ZINC000000537877
CONTENTS