ELETRIPTAN

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Synonyms
Status
Molecule Category Free-form
ATC N02CC06
UNII 22QOO9B8KI
EPA CompTox DTXSID9046861

Structure

InChI Key PWVXXGRKLHYWKM-LJQANCHMSA-N
Smiles CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12
InChI
InChI=1S/C22H26N2O2S/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3/t19-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H26N2O2S
Molecular Weight 382.53
AlogP 3.82
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 53.17
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 27.0

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 Serotonin receptor
11.64 - - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 0.4-31.7
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
11.64 - - - 0.4-31.7

Cross References

Resources Reference
ChEBI 50922
ChEMBL CHEMBL1510
DrugBank DB00216
DrugCentral 995
FDA SRS 22QOO9B8KI
Human Metabolome Database HMDB0014361
Guide to Pharmacology 40
PharmGKB PA134687947
PubChem 77993
SureChEMBL SCHEMBL26719
ZINC ZINC000003823475
CONTENTS