Molecular Identity
pergolide
(6aR,9R,10aR)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
PubChem CID: 47811
Pergolide is a diamine that is ergoline in which the beta-hydrogen at position 8 is replaced by a (methylthio)methyl group and the hydrogen attached to the piperidine nitrogen (position 6) is replaced by a propyl group. A dopamine D2 receptor agonist which also has D1 and D2 agonist properties, it is used as the mesylate salt in the management of Parkinson's disease, although it was withdrawn from the U.S. and Canadian markets in 2007 due to an increased risk of cardiac valve dysfunction. It has a role as an antiparkinson drug and a dopamine agonist. It is a diamine, an organic heterotetracyclic compound and a methyl sulfide. It is a conjugate base of a pergolide(1+).
2D Structure
Properties
C19H26N2S
Molecular Formula
314.50
Molecular Weight
g/mol
314.1817
Exact Mass
Da
4.2
XLogP
Drug-like (Lipinski: < 5)
44.3
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
2
H-Bond Acceptors
388
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
pergolide66104-22-1PergolidaPergolidum24MJ822NZ9DTXSID2023438CHEBI:63617ParkotilErgoline, 8-((methylthio)methyl)-6-propyl-, (8beta)-(2R,4R,7R)-4-[(methylsulfanyl)methyl]-6-propyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene(2R,4R,7R)-4-((methylsulfanyl)methyl)-6-propyl-6,11-diazatetracyclo(7.6.1.0^(2,7).0^(12,16))hexadeca-1(16),9,12,14-tetraeneRefChem:57298DTXCID203438N04BC02(2R,4R,7R)-4-((methylsulfanyl)methyl)-6-propyl-6,11-diazatetracyclo(7.6.1.02,7.012,16)hexadeca-1(16),9,12,14-tetraene
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to pergolide
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