ergometrine [3253]



ergometrine


SMILES C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey WVVSZNPYNCNODU-XTQGRXLLSA-N

Chemical Properties

Hydrogen bond acceptors 3
Hydrogen bond donors 3
Rotatable bonds 3
Log P 1.535
Molecular weight (Da) 325.2
Stereochemistry info partial

Database connections

Model (Boltz2) α1A
Ligand site mutations 5-HT2A 5-HT2C

Bioactivities

Receptor Activity Source
Protein Gene Species Family Class Type Min Avg Max Database
Receptor Activity Source
Protein Gene Species Family Class Type Min Avg Max Database

ergometrine


Drug properties

Molecular type Small molecule
Physiological/Surrogate Surrogate
Approved drug Yes

Distribution across phases (no. indications)

Phase I 0
Phase II 0
Phase III 0
Phase IV 1

Database connections

Model (Boltz2) α1A
Ligand site mutations 5-HT2A 5-HT2C

Sankey plot