pergolide   Click here for help

GtoPdb Ligand ID: 48

Synonyms: LY-127809 | Permax®
Approved drug
pergolide is an approved drug (FDA (1988))
Comment: Marketed formulations may contain pergolide mesylate (PubChem CID 47812).
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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 4
Topological polar surface area 44.33
Molecular weight 314.18
XLogP 4.24
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCCN1CC(CSC)CC2C1Cc1c[nH]c3c1c2ccc3
Isomeric SMILES CCCN1C[C@H](CSC)C[C@H]2[C@H]1Cc1c[nH]c3c1c2ccc3
InChI InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-/m1/s1
InChI Key YEHCICAEULNIGD-MZMPZRCHSA-N
Classification Click here for help
Compound class Natural product or derivative
Approved drug? Yes (FDA (1988))
Withdrawn drug? Yes
IUPAC Name Click here for help
(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
International Nonproprietary Names Click here for help
INN number INN
4651 pergolide
Synonyms Click here for help
LY-127809 | Permax®
Database Links Click here for help
CAS Registry No. 66104-22-1 (source: Scifinder)
ChEBI CHEBI:63617
ChEMBL Ligand CHEMBL531
DrugBank Ligand DB01186
DrugCentral Ligand 2105
GtoPdb PubChem SID 135650809
PubChem CID 47811
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Wikipedia Pergolide