Details of the Drug

General Information of Drug (ID: DM5GKOV)

Drug Name
Pergolide mesylate
Synonyms
Pergolida; Pergolide (mesylate); Pergolide Methanesulfonate; Pergolide mesilate; Permax (TN); LY127809; PERGOLIDE MESYLATE; PERGOLIDE MESYLATE SALT; 55B9HQY616; 66104-23-2; 8-beta-((Methylthio)methyl)-6-propylergoline methanesulfonate; 8-beta-((Methylthio)methyl)-6-propylergoline monomethane sulfonate; 8beta-((Methylthio)methyl)-6-propylergoline monomethanesulfonate; CHEBI:8021; CHEMBL1275; CPD000058504; DSSTox_CID_20583; DSSTox_GSID_40583; DSSTox_RID_77029; MLS000069837; MPE; SMR000058504; UNII-55B9HQY616; LY-127,809; LY-127809; Pergolida [INN-Spanish]; Pergolide (INN); Pergolide [INN:BAN]; Pergolidum; Pergolidum [INN-Latin]; Permax; Prestwick0_000295; Prestwick1_000295; Prestwick2_000295; Prestwick3_000295; SR-01000721840; Spectrum2_001970; Spectrum4_000835; Spectrum5_001649; Spectrum_001647; TNP00315; pergolide; (8beta)-8-[(methylsulfanyl)methyl]-6-propylergoline; 24MJ822NZ9; 66104-22-1; CHEBI:63617; CHEMBL531; Ergoline, 8-((methylthio)methyl)-6-propyl-, (8beta)-; NCGC00017366-04; UNII-24MJ822NZ9
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski):
0		 Molecular Weight 410.6
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 4
Hydrogen Bond Donor Count 2
Hydrogen Bond Acceptor Count 5
ADMET Property
BDDCS Class
Biopharmaceutics Drug Disposition Classification System (BDDCS) Class 2: low solubility and high permeability [1]
Half-life
The concentration or amount of drug in body reduced by one-half in 27 hours [2]
Metabolism
The drug is metabolized via the hepatic []
MRTD
The Maximum Recommended Therapeutic Dose (MRTD) of drug that ensured maximising efficacy and moderate side effect is 0.13627 micromolar/kg/day [3]
Chemical Identifiers
Formula
C20H30N2O3S2
IUPAC Name
(6aR,9R,10aR)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline;methanesulfonic acid
Canonical SMILES
CCCN1CC(CC2C1CC3=CNC4=CC=CC2=C34)CSC.CS(=O)(=O)O
InChI
InChI=1S/C19H26N2S.CH4O3S/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;1-5(2,3)4/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3;1H3,(H,2,3,4)/t13-,16-,18-;/m1./s1
InChIKey
UWCVGPLTGZWHGS-ZORIOUSZSA-N
Cross-matching ID
PubChem CID
47812
ChEBI ID
CHEMBL1275
CAS Number
66104-23-2
INTEDE ID
DR2412
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Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 3A4 (CYP3A4)
Main DME 		DE4LYSA CP3A4_HUMAN Substrate [4]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
D(1A) dopamine receptor (DRD1) OTLZPBT7 DRD1_HUMAN Gene/Protein Processing [5]
D(2) dopamine receptor (DRD2) OTBLXKEG DRD2_HUMAN Gene/Protein Processing [5]
Potassium voltage-gated channel subfamily A member 5 (KCNA5) OTHI2N71 KCNA5_HUMAN Gene/Protein Processing [5]
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References

1 BDDCS applied to over 900 drugs
2 Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
3 Estimating the safe starting dose in phase I clinical trials and no observed effect level based on QSAR modeling of the human maximum recommended daily dose
4 Receptor-binding and pharmacokinetic properties of dopaminergic agonists. Curr Top Med Chem. 2008;8(12):1049-67.
5 Pergolide is an inhibitor of voltage-gated potassium channels, including Kv1.5, and causes pulmonary vasoconstriction. Circulation. 2005 Sep 6;112(10):1494-9. doi: 10.1161/CIRCULATIONAHA.105.556704. Epub 2005 Aug 29.