| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 26th, 2005 | 21 | Yes |
Popular Name: Zolmitriptan Zolmitriptan
Find On: PubMed — Wikipedia — Google
CAS Numbers: 139264-17-8 , 139264-82-7 , [139264-17-8]
(4R)-4-[[3-(2-Dimethylaminoethyl)-1H-indol-5-yl]methyl]oxazolidin-2-one
(S)-4-[3-(2-Dimethylamino-ethyl)-1H-indol-5-ylmethyl]-oxazolidin-2-one
139264-17-8; 311C90; C07218; Zolmitriptan
139264-17-8; D00415; Zolmitriptan (JAN/USAN/INN); Zomig (TN)
311C90; 4-[[3-(2-dimethylaminoethyl)-1H-indol-5-yl]methyl]oxazolidin-2-one; Zolmitriptan
4-({3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}methyl)-1,3-oxazolidin-2-one
4-[3-(2-Dimethylamino-ethyl)-1H-indol-5-ylmethyl]-oxazolidin-2-one
CPD000449310; SAM001247064; Zolmitriptan
| 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 |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 1.94 | 5.88 | -44.25 | 3 | 5 | 1 | 59 | 288.371 | 5 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 1.90e-01 g/l | DrugBank-approved |
| Target | 5-HT Receptor | Selleck Chemicals |
| mechanism | 5-Hydroxytryptamine (5HT1D) receptor agonist | IBScreen Bioactives IBScreen Bioactives |
| Purity | 97% | Fluorochem |
| Indications | antimigraine | KeyOrganics Bioactives |
| biological_use | Antimigraine agent | IBScreen Bioactives |
| therap | antimigraine, 5HT[1B/1D] agonist | MicroSource Spectrum |
| Patent Database Links | EP1064948; EP1064966; EP1064967; EP1785145; US2004142904; US2005020571; US2005101676; US2005272955; US2006009512; US2006025600; US2006135511; US2006148790; US2006148868; US2006258721; US2007184109; US2007207222; US2007254940; US2008214511; US2008214613; U | ChEBI |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Tocris Cookson Ltd.; NCC_SUPPLIER_STRUCTURE_ID : 100935 | NIH Clinical Collection via PubChem |
| Target | Others | Selleck Chemicals |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Tocris Bioscience; SUPPLIER_STRUCTURE_ID: 100935 | NIH Clinical Collection via PubChem |
| mechanism | Selective Serotonin receptor agonist | IBScreen Bioactives |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT1A-1-E | Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 79 | 0.47 | Binding ≤ 10μM |
| 5HT1B-1-E | Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 4 | 0.56 | Binding ≤ 10μM |
| 5HT1D-1-E | Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 4 | 0.56 | Binding ≤ 10μM |
| ADA2A-1-E | Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 7 | 0.54 | Binding ≤ 10μM |
| ADA2B-1-E | Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 7 | 0.54 | Binding ≤ 10μM |
| ADA2C-1-E | Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 7 | 0.54 | Binding ≤ 10μM |
| DRD1-1-E | Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 0 | 0.00 | Binding ≤ 10μM |
| 5HT1B-1-E | Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 16 | 0.52 | Functional ≤ 10μM |
| DRD2-23-E | Dopamine D2 Receptor (cluster #23 Of 24), Eukaryotic | Eukaryotes | 0 | 0.00 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ADA2A_RAT | P22909 | Alpha-2a Adrenergic Receptor, Rat | 7 | 0.54 | Binding ≤ 1μM |
| ADA2B_RAT | P19328 | Alpha-2b Adrenergic Receptor, Rat | 7 | 0.54 | Binding ≤ 1μM |
| ADA2C_RAT | P22086 | Alpha-2c Adrenergic Receptor, Rat | 7 | 0.54 | Binding ≤ 1μM |
| DRD1_RAT | P18901 | Dopamine D1 Receptor, Rat | 0.3 | 0.63 | Binding ≤ 1μM |
| DRD2_RAT | P61169 | Dopamine D2 Receptor, Rat | 0.1 | 0.67 | Binding ≤ 1μM |
| 5HT1A_HUMAN | P08908 | Serotonin 1a (5-HT1a) Receptor, Human | 1.8 | 0.58 | Binding ≤ 1μM |
| 5HT1B_HUMAN | P28222 | Serotonin 1b (5-HT1b) Receptor, Human | 1.5 | 0.59 | Binding ≤ 1μM |
| 5HT1D_HUMAN | P28221 | Serotonin 1d (5-HT1d) Receptor, Human | 0.76 | 0.61 | Binding ≤ 1μM |
| ADA2A_RAT | P22909 | Alpha-2a Adrenergic Receptor, Rat | 7 | 0.54 | Binding ≤ 10μM |
| ADA2B_RAT | P19328 | Alpha-2b Adrenergic Receptor, Rat | 7 | 0.54 | Binding ≤ 10μM |
| ADA2C_RAT | P22086 | Alpha-2c Adrenergic Receptor, Rat | 7 | 0.54 | Binding ≤ 10μM |
| DRD1_RAT | P18901 | Dopamine D1 Receptor, Rat | 0.3 | 0.63 | Binding ≤ 10μM |
| DRD2_RAT | P61169 | Dopamine D2 Receptor, Rat | 0.1 | 0.67 | Binding ≤ 10μM |
| 5HT1A_HUMAN | P08908 | Serotonin 1a (5-HT1a) Receptor, Human | 1.8 | 0.58 | Binding ≤ 10μM |
| 5HT1B_HUMAN | P28222 | Serotonin 1b (5-HT1b) Receptor, Human | 1.5 | 0.59 | Binding ≤ 10μM |
| 5HT1D_HUMAN | P28221 | Serotonin 1d (5-HT1d) Receptor, Human | 0.76 | 0.61 | Binding ≤ 10μM |
| 5HT1B_HUMAN | P28222 | Serotonin 1b (5-HT1b) Receptor, Human | 15.7 | 0.52 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Adrenaline signalling through Alpha-2 adrenergic receptor | |
| Adrenaline,noradrenaline inhibits insulin secretion | |
| Adrenoceptors | |
| Dopamine receptors | |
| G alpha (i) signalling events | |
| G alpha (z) signalling events | |
| Serotonin receptors |
