CABERGOLINE

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC G02CB03 N04BC06
UNII LL60K9J05T
EPA CompTox DTXSID6022719

Structure

InChI Key KORNTPPJEAJQIU-KJXAQDMKSA-N
Smiles C=CCN1C[C@H](C(=O)N(CCCN(C)C)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChI
InChI=1S/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33)/t19-,21-,23-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H37N5O2
Molecular Weight 451.62
AlogP 3.19
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 71.68
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 33.0

Pharmacology

Mechanism of Action Action Reference
Dopamine D2 receptor agonist AGONIST Wikipedia FDA
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
13 - - 1.4 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
13 - - 1.4 -

Target Conservation

Protein: Dopamine D2 receptor
Description: D(2) dopamine receptor
Organism : Homo sapiens
P14416 ENSG00000149295

Cross References

Resources Reference
ChEBI 3286
ChEMBL CHEMBL1201087
DrugBank DB00248
DrugCentral 460
FDA SRS LL60K9J05T
Human Metabolome Database HMDB0014393
Guide to Pharmacology 37
KEGG C08187
PharmGKB PA448708
PubChem 54746
SureChEMBL SCHEMBL42292
ZINC ZINC000003800008
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