METHYSERGIDE

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Synonyms
Status
Molecule Category Free-form
ATC N02CA04
UNII XZA9HY6Z98

Structure

InChI Key KPJZHOPZRAFDTN-NQUBZZJWSA-N
Smiles CCC(CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1
InChI
InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/t14-,15?,19-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H27N3O2
Molecular Weight 353.47
AlogP 1.94
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 57.5
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 26.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Voltage-gated ion channel Voltage-gated sodium channel
- - - - 17.8
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
- 5.012-31.62 - 1.445-79.43 97
Membrane receptor
- 5.012-31.62 - 1.445-79.43 97
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- 20 - - 17.8
Homo sapiens
- - - 1.585-79.43 97
Oryctolagus cuniculus
- - - 5.7 -
Rattus norvegicus
- 7.413-13.49 - 1.92-6.74 78.9

Related Entries

Cross References

Resources Reference
ChEBI 584020
ChEMBL CHEMBL485253
DrugBank DB00247
FDA SRS XZA9HY6Z98
Human Metabolome Database HMDB0014392
PubChem 9681
SureChEMBL SCHEMBL467883
CONTENTS