rotigotine   Click here for help

GtoPdb Ligand ID: 941

Synonyms: Leganto® | N-0437 | Neupro®
Approved drug PDB Ligand
rotigotine is an approved drug (EMA (2006), FDA (2007))
Compound class: Synthetic organic
Comment: Rotigotine is a non-ergoline type, dopamine receptor agonist drug. At clinical doses rotigotine acts somewhat selectively for D1-like (D1, D5) and D2-like (D2, D3, D4) receptors. α2B-adrenergic and 5-HT1A activity may also provide some clinical benefit.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 51.71
Molecular weight 315.17
XLogP 3.48
No. Lipinski's rules broken 0
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Canonical SMILES CCCN(C1CCc2c(C1)cccc2O)CCc1cccs1
Isomeric SMILES CCCN([C@H]1CCc2c(C1)cccc2O)CCc1cccs1
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
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (EMA (2006), FDA (2007))
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
7897 rotigotine
Synonyms Click here for help
Leganto® | N-0437 | Neupro®
Database Links Click here for help
Specialist databases
GPCRdb Ligand rotigotine
Other databases
BindingDB Ligand 50054062
CAS Registry No. 99755-59-6 (source: Scifinder)
ChEMBL Ligand CHEMBL1303
DrugBank Ligand DB05271
DrugCentral Ligand 2407
GtoPdb PubChem SID 135650929
PubChem CID 59227
Search Google for chemical match using the InChIKey KFQYTPMOWPVWEJ-INIZCTEOSA-N
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UniChem Compound Search for chemical match using the InChIKey KFQYTPMOWPVWEJ-INIZCTEOSA-N
UniChem Connectivity Search for chemical match using the InChIKey KFQYTPMOWPVWEJ-INIZCTEOSA-N
Wikipedia Rotigotine