ergotamine



ergotamine


SMILES CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey XCGSFFUVFURLIX-VFGNJEKYSA-N

Chemical Properties

Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 4
Molecular weight (Da) 581.3

Database connections

Structure pdb 4NC3 4IAR 4IB4 5TUD 6BQG 7C61
Ligand site mutations 5-HT1B 5-HT2B 5-HT2C 5-HT6

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

ergotamine


Drug properties

Molecular type Small molecule
Physiological/Surrogate Surrogate
Approved drug Yes

Distribution across phases (no. indications)

Phase I 9
Phase II 0
Phase III 0
Phase IV 18

Database connections

Structure pdb 4NC3 4IAR 4IB4 5TUD 6BQG 7C61
Ligand site mutations 5-HT1B 5-HT2B 5-HT2C 5-HT6

Sankey plot

Drug Information

Target Disease
Gene Protein Receptor family Ligand type Class Name Phase ICD11 ATC Association score