Molecular Identity
Metergoline
benzyl N-[[(6aR,9S,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl]carbamate
PubChem CID: 28693
Metergoline is an ergoline alkaloid that is the N-benzyloxycarbonyl derivative of lysergamine. A 5-HT2 antagonist. Also 5-HT1 antagonist and 5-HT1D ligand. Has moderate affinity for 5-HT6 and high affinity for 5-HT7. It has a role as a geroprotector, a serotonergic antagonist and a dopamine agonist. It is a carbamate ester and an ergoline alkaloid.
2D Structure
Properties
C25H29N3O2
Molecular Formula
403.50
Molecular Weight
g/mol
403.2260
Exact Mass
Da
3.8
XLogP
Drug-like (Lipinski: < 5)
46.5
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
3
H-Bond Acceptors
607
Complexity
SMILES
Canonical SMILES
SMILES: CN1CC(CC2C1CC3=CN(C4=CC=CC2=C34)C)CNC(=O)OCC5=CC=CC=C5Isomeric SMILES
SMILES: CN1C[C@@H](C[C@H]2[C@H]1CC3=CN(C4=CC=CC2=C34)C)CNC(=O)OCC5=CC=CC=C5Synonyms(20)
metergoline17692-51-2LiserdolMetergolinMethergolineMetergolinaMetergolinumDTXSID5042584FI 6337FI-6337(+)-N-(Carboxy)-1-methyl-9,10-dihydrolysergamine benzyl ester1-Methyl-N-carbobenzyloxydihydro-D-lysergamin1-Methyl-8-beta-carbobenzyloxyaminomethyl-10-alpha-ergoline1,6-Dimethyl-8-beta-carbobenzyloxaminomethyl-10-alpha-ergolineD-8-beta-((Carbobenzoxyamino)methyl)-1,6-dimethyl-10-alpha-ergoline
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Metergoline
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