methylergonovine   Click here for help

GtoPdb Ligand ID: 150

Synonyms: Methergine® | methylergobasin
Approved drug PDB Ligand
methylergonovine is an approved drug (FDA (1946))
Compound class: Synthetic organic
Comment: Methylergonovine is a synthetic analogue of the natural ergot alkaloid, ergometrine. It acts through interaction with multiple molecular targets, including adrenoceptors, dopamine receptors, and 5-HT receptors.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 68.36
Molecular weight 339.19
XLogP 1.54
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCC(NC(=O)C1CN(C)C2C(=C1)c1cccc3c1c(C2)c[nH]3)CO
Isomeric SMILES CC[C@H](NC(=O)[C@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)CO
InChI InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)/t13-,14+,18-/m1/s1
InChI Key UNBRKDKAWYKMIV-QWQRMKEZSA-N
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Molecular structure representations generated using Open Babel