| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 26th, 2005 | 20 | Yes |
Popular Name: Rizatriptan benzoate Rizatriptan benzoate
Find On: PubMed — Wikipedia — Google
CAS Numbers: 144034-80-0 , 145202-66-0 , 159776-67-7 , [144034-80-0] , [145202-66-0]
144034-80-0; D08485; Maxalt (TN); Rizatriptan (INN)
145202-66-0; D00675; Maxalt (TN); Rizatriptan benzoate (JAN/USAN)
159776-67-7; D05740; Rizatriptan sulfate (USAN)
1H-Indole-3-ethanamine, N,N-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-
2-(5-((1H-1,2,4-Triazol-1-yl)methyl)-1H-indol-3-yl)-N,N-dimethylethanamine
2-(5-((1H-1,2,4-Triazol-1-yl)methyl)-1H-indol-3-yl)-N,N-dimethylethanamine benzoate
CPD000525252; RIZATRIPTAN BENZOATE
CPD000525252; RIZATRIPTAN BENZOATE; SAM001246615
INN); Rizatriptan Benzoate (FDA
INN); Rizatriptan Sulfate (USAN)
MK 462 Free Base;Risatriptan;Rizatriptan benzoat;Rizatriptan benzoate
N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]-ethanamine
N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine
N,N-DIMETHYL-2-[5-(1,2,4-TRIAZOL-1-YLMETHYL)-1H-INDOL-3-YL]ETHYLAMINE BENZOATE
N,N-dimethyl-2-[5-(1H-1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine
N,N-Dimethyl-2-[5-(1H-1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethylamine
N,N-Dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-1H-indole-3-ethanamine
| 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) | 1.39 | 10.38 | -42.51 | 2 | 5 | 1 | 51 | 270.36 | 5 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 3.38e-01 g/l | DrugBank-approved |
| Therapy | 5HT-1B/1D agonist, antimigraine | SMDC Pharmakon |
| Purity | 95+% | Matrix Scientific |
| Purity | 97% | Fluorochem |
| Indications | antimigraine | KeyOrganics Bioactives |
| Patent Database Links | EP1064948; EP1064966; EP1064967; EP1785145; US2004142904; US2005272955; US2006009512; US2006135511; US2006148790; US2006199798; US2006258721; US2007184109; US2007207222; US2007254940; US2008214511; US2008214559; US2008214613; US2008249149; US2008280857; W | ChEBI |
| Warnings | IRRITANT | Matrix Scientific |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP013035r; 1 benzoic acid | NIH Clinical Collection via PubChem |
| Target | NULL | Selleck Chemicals |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP013035r; SALT: 1 benzoic acid | NIH Clinical Collection via PubChem |
| 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 | 320 | 0.45 | Binding ≤ 10μM |
| 5HT1B-1-E | Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 41 | 0.52 | Binding ≤ 10μM |
| 5HT1D-1-E | Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 49 | 0.51 | Binding ≤ 10μM |
| 5HT2A-1-E | Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 7200 | 0.36 | Binding ≤ 10μM |
| 5HT2C-1-E | Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 7300 | 0.36 | Binding ≤ 10μM |
| 5HT3A-1-E | Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic | Eukaryotes | 4100 | 0.38 | Binding ≤ 10μM |
| 5HT3B-1-E | Serotonin 3b (5-HT3b) Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 4100 | 0.38 | Binding ≤ 10μM |
| 5HT1D-1-E | Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 3 | 0.60 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT1A_HUMAN | P08908 | Serotonin 1a (5-HT1a) Receptor, Human | 140 | 0.48 | Binding ≤ 1μM |
| 5HT1B_HUMAN | P28222 | Serotonin 1b (5-HT1b) Receptor, Human | 10.1 | 0.56 | Binding ≤ 1μM |
| 5HT1D_PIG | P79400 | Serotonin 1d (5-HT1d) Receptor, Pig | 16 | 0.55 | Binding ≤ 1μM |
| 5HT1D_HUMAN | P28221 | Serotonin 1d (5-HT1d) Receptor, Human | 11 | 0.56 | Binding ≤ 1μM |
| 5HT1A_HUMAN | P08908 | Serotonin 1a (5-HT1a) Receptor, Human | 140 | 0.48 | Binding ≤ 10μM |
| 5HT1B_HUMAN | P28222 | Serotonin 1b (5-HT1b) Receptor, Human | 10.1 | 0.56 | Binding ≤ 10μM |
| 5HT1D_PIG | P79400 | Serotonin 1d (5-HT1d) Receptor, Pig | 16 | 0.55 | Binding ≤ 10μM |
| 5HT1D_HUMAN | P28221 | Serotonin 1d (5-HT1d) Receptor, Human | 11 | 0.56 | Binding ≤ 10μM |
| 5HT2A_RAT | P14842 | Serotonin 2a (5-HT2a) Receptor, Rat | 7200 | 0.36 | Binding ≤ 10μM |
| 5HT2C_HUMAN | P28335 | Serotonin 2c (5-HT2c) Receptor, Human | 7300 | 0.36 | Binding ≤ 10μM |
| 5HT3A_RAT | P35563 | Serotonin 3a (5-HT3a) Receptor, Rat | 4100 | 0.38 | Binding ≤ 10μM |
| 5HT3B_RAT | Q9JJ16 | Serotonin 3b (5-HT3b) Receptor, Rat | 4100 | 0.38 | Binding ≤ 10μM |
| 5HT1D_HUMAN | P28221 | Serotonin 1d (5-HT1d) Receptor, Human | 3 | 0.60 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| G alpha (i) signalling events | |
| G alpha (q) signalling events | |
| Serotonin receptors |
No pre-computed analogs available. Try a structural similarity search.