Molecular Identity
Cabergoline
(6aR,9R,10aR)-N-[3-(dimethylamino)propyl]-N-(ethylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
PubChem CID: 54746
Cabergoline is an N-acylurea that is (8R)-ergoline-8-carboxamide in which the hydrogen attached to the piperidine nitrogen (position 6) is substituted by an allyl group and the hydrogens attached to the carboxamide nitrogen are substituted by a 3-(dimethylamino)propyl group and an N-ethylcarbamoyl group. A dopamine D2 receptor agonist, cabergoline is used in the management of Parkinson's disease and of disorders associated with hyperprolactinaemia. It has a role as an antineoplastic agent, an antiparkinson drug and a dopamine agonist.
2D Structure
Properties
C26H37N5O2
Molecular Formula
451.60
Molecular Weight
g/mol
451.2947
Exact Mass
Da
3.4
XLogP
Drug-like (Lipinski: < 5)
71.7
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
4
H-Bond Acceptors
713
Complexity
SMILES
Canonical SMILES
SMILES: CCNC(=O)N(CCCN(C)C)C(=O)C1CC2C(CC3=CNC4=CC=CC2=C34)N(C1)CC=CIsomeric SMILES
SMILES: CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)CC=CSynonyms(20)
cabergoline81409-90-7DostinexCabaserCabergolinaCabergolinumFCE-21336VelactisFCE 21336DTXSID6022719LL60K9J05T1-((6-Allylergolin-8beta-yl)carbonyl)-1-(3-(dimethylamino)propyl)-3-ethylureaCHEBI:3286DTXCID5027191-ethyl-3-(3'-dimethylamionpropyl)-2-(6'-allylergoline-8'beta-carbonyl)urea
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Cabergoline
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