METERGOLINE

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Synonyms
MCE
Status
Molecule Category Free-form
ATC G02CB05
UNII 1501393LY5
EPA CompTox DTXSID5042584

Structure

InChI Key WZHJKEUHNJHDLS-QTGUNEKASA-N
Smiles CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21
InChI
InChI=1S/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,11-14,16H2,1-2H3,(H,26,29)/t18-,21+,23+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H29N3O2
Molecular Weight 403.53
AlogP 4.06
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 46.5
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 30.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - 5.48
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
7.5 4.1 - 0.3-25
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 93.79
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 93.79
Homo sapiens
7.5 4.1 - 2.3-6.31 -8-5.48
Sus scrofa
- - - 0.5 -

Cross References

Resources Reference
ChEBI 64216
ChEMBL CHEMBL19215
DrugBank DB13520
DrugCentral 1723
FDA SRS 1501393LY5
Guide to Pharmacology 133
PubChem 28693
SureChEMBL SCHEMBL117882
ZINC ZINC000003812975
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