| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 17th, 2010 | 26 | Yes |
Popular Name: Methysergide maleate Methysergide maleate
(+)-9,10-Didehydro-N-(1-(hydroxymethyl)propyl)-1,6-dimethylergoline-8beta-carboxamide
(+)-N-(1-(Hydroxymethyl)propyl)-1-methyl-D-lysergamide
(8beta)-N-[(1S)-1-(hydroxymethyl)propyl]-1,6-dimethyl-9,10-didehydroergoline-8-carboxamide
1-Methyl-D-lysergic acid butanolamide
1-Methyl-dextro-lysergic acid (+)-1-hydroxy-2-butylamide
361-37-5; C07199; Methysergide
361-37-5; D02357; Methysergide (USAN/INN)
9,10-Didehydro-N-(1-(hydroxymethyl)propyl)-1,6-dimethylergoline-8-carboxamide
Ergoline-8-beta-carboxamide, 9,10-didehydro-N-(1-(hydroxymethyl)propyl)-1,6-dimethyl-
Ergoline-8-carboxamide, 9,10-didehydro-N-(1-(hydroxymethyl)propyl)-1,6-dimethyl-, (8beta(S))-
Ergoline-8-carboxamide, 9,10-didehydro-N-(1-(hydroxymethyl)propyl)-1,6-dimethyl-, (8beta)-
Ergoline-8beta-carboxamide, 9,10-didehydro-N-(1-(hydroxymethyl)propyl)-1,6-dimethyl-
Lysergamide, N-(1-(hydroxymethyl)propyl)-1-methyl-, D-
Methyllysergic acid butanolamide
N-(1-(Hydroxymethyl)propyl)-1-methyl-dextro-(+)-lysergamide
N-(alpha-(Hydroxymethyl)propyl)-1-methyl-dextro-lysergamide
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 2.24e-01 g/l | DrugBank-approved |
| PUBCHEM_PATENT_ID | US5364628; US5593686 | IBM Patent Data |
| Therapy | vasoconstrictor, antimigraine | SMDC Pharmakon |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT2A-1-E | Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 10 | 0.43 | Binding ≤ 10μM |
| 5HT2B-1-E | Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 5 | 0.45 | Binding ≤ 10μM |
| 5HT2C-1-E | Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 3 | 0.46 | Binding ≤ 10μM |
| Z50425-3-O | Plasmodium Falciparum (cluster #3 Of 22), Other | Other | 10000 | 0.27 | Functional ≤ 10μM |
| Z50597-1-O | Rattus Norvegicus (cluster #1 Of 12), Other | Other | 7 | 0.44 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT2A_HUMAN | P28223 | Serotonin 2a (5-HT2a) Receptor, Human | 10 | 0.43 | Binding ≤ 1μM |
| 5HT2A_RAT | P14842 | Serotonin 2a (5-HT2a) Receptor, Rat | 1.6 | 0.47 | Binding ≤ 1μM |
| 5HT2B_RAT | P30994 | Serotonin 2b (5-HT2b) Receptor, Rat | 5.3 | 0.45 | Binding ≤ 1μM |
| 5HT2C_HUMAN | P28335 | Serotonin 2c (5-HT2c) Receptor, Human | 2.5 | 0.46 | Binding ≤ 1μM |
| 5HT2C_RAT | P08909 | Serotonin 2c (5-HT2c) Receptor, Rat | 5.3 | 0.45 | Binding ≤ 1μM |
| 5HT2A_HUMAN | P28223 | Serotonin 2a (5-HT2a) Receptor, Human | 10 | 0.43 | Binding ≤ 10μM |
| 5HT2A_RAT | P14842 | Serotonin 2a (5-HT2a) Receptor, Rat | 1.6 | 0.47 | Binding ≤ 10μM |
| 5HT2B_RAT | P30994 | Serotonin 2b (5-HT2b) Receptor, Rat | 5.3 | 0.45 | Binding ≤ 10μM |
| 5HT2C_RAT | P08909 | Serotonin 2c (5-HT2c) Receptor, Rat | 5.3 | 0.45 | Binding ≤ 10μM |
| 5HT2C_HUMAN | P28335 | Serotonin 2c (5-HT2c) Receptor, Human | 2.5 | 0.46 | Binding ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 10000 | 0.27 | Functional ≤ 10μM |
| Z50597 | Z50597 | Rattus Norvegicus | 1.92 | 0.47 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| G alpha (q) signalling events | |
| Serotonin receptors |
