Ligand id: 941

Name: rotigotine

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Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 51.71
Molecular weight 315.17
XLogP 4.91
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

1. Dijkstra D, Rodenhuis N, Vermeulen ES, Pugsley TA, Wise LD, Wikström HV. (2002)
Further characterization of structural requirements for ligands at the dopamine D(2) and D(3) receptor: exploring the thiophene moiety.
J. Med. Chem., 45 (14): 3022-31. [PMID:12086487]
2. Sunahara RK, Guan HC, O'Dowd BF, Seeman P, Laurier LG, Ng G, George SR, Torchia J, Van Tol HH, Niznik HB. (1991)
Cloning of the gene for a human dopamine D5 receptor with higher affinity for dopamine than D1.
Nature, 350: 614-619. [PMID:1826762]
3. van Vliet LA, Tepper PG, Dijkstra D, Damsma G, Wikström H, Pugsley TA, Akunne HC, Heffner TG, Glase SA, Wise LD. (1996)
Affinity for dopamine D2, D3, and D4 receptors of 2-aminotetralins. Relevance of D2 agonist binding for determination of receptor subtype selectivity.
J. Med. Chem., 39 (21): 4233-7. [PMID:8863800]