rotigotine   Click here for help

GtoPdb Ligand ID: 941

Synonyms: Leganto® | N-0437 | Neupro®
Approved drug
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
SMILES / InChI / InChIKey
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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
InChI Key KFQYTPMOWPVWEJ-INIZCTEOSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (EMA (2006), FDA (2007))
IUPAC Name Click here for help
(6S)-6-(propyl-(2-thiophen-2-ylethyl)amino)-5,6,7,8-tetrahydronaphthalen-1-ol
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
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
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Wikipedia Rotigotine