PERGOLIDE

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Synonyms
Status
Molecule Category Free-form
ATC N04BC02
UNII 24MJ822NZ9
EPA CompTox DTXSID2023438

Structure

InChI Key YEHCICAEULNIGD-MZMPZRCHSA-N
Smiles CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChI
InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H26N2S
Molecular Weight 314.5
AlogP 4.27
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 19.03
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 22.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Ligand-gated ion channel 5HT3 receptor
- 140-385 - - -
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- 120.23 - - -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Adrenergic receptor
- 41-550 - - -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Dopamine receptor
4.31-7.86 1.6-145 4-45 0.8511-50 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
- 140-385 - 1.8-4 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bos taurus
- 18-145 - - -
Felis catus
- - - - 23-80
Homo sapiens
- 120.23 - 0.8511-26 -
Rattus norvegicus
4.31-7.86 2.41-385 - - 88-95

Cross References

Resources Reference
ChEBI 63617
ChEMBL CHEMBL531
DrugBank DB01186
DrugCentral 2105
FDA SRS 24MJ822NZ9
Human Metabolome Database HMDB0015317
Guide to Pharmacology 48
KEGG C07425
PharmGKB PA450873
PubChem 47811
SureChEMBL SCHEMBL26921
ZINC ZINC000003786466
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