ROTIGOTINE

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC N04BC09
UNII 87T4T8BO2E
EPA CompTox DTXSID5046772

Structure

InChI Key KFQYTPMOWPVWEJ-INIZCTEOSA-N
Smiles CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1
InChI
InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3/t16-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H25NOS
Molecular Weight 315.48
AlogP 4.27
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 23.47
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 22.0

Pharmacology

Mechanism of Action Action Reference
D2-like dopamine receptor agonist AGONIST FDA
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 Dopamine receptor
0.7-28 - - 0.06-500 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
0.7-28 - - - -

Cross References

Resources Reference
ChEBI 135351
ChEMBL CHEMBL1303
DrugBank DB05271
DrugCentral 2407
FDA SRS 87T4T8BO2E
Guide to Pharmacology 941
KEGG D05768
PharmGKB PA166165149
PubChem 59227
SureChEMBL SCHEMBL1088585
ZINC ZINC000000004028
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