| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| December 3rd, 2008 | 17 | No |
Popular Name: Brimonidine Brimonidine
Find On: PubMed — Wikipedia — Google
CAS Numbers: 1400635-36-0 , 59803-98-4 , 59803-98-4; 70359-46-5 , 70359-46-5 , 79570-19-7 , [59803-98-4] , [70359-46-5]
5-Bromo-6-(2-imidazolin-2-ylamino)quinoxaline D-tartrate (1:1); Brominide tartrate
5-Bromo-6-(2-imidazolin-2-ylamino)quinoxaline; Brimonidine; Bromoxidine; brimonidine
5-Bromo-6-(imidazolin-2-ylamino)quinoxaline
5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)-6-quinoxalinamine
5-Bromo-N-(4,5-dihydro-1H-imidazol-2-yl)-6-quinoxalinamine tartrate
5-Bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine
5-Bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine (2R,3R)-2,3-dihydroxysuccinate
59803-98-4; Brimonidine (INN); D07540
59803-98-4; Brimonidine; C07886
6-quinoxalinamine, 5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)-
79570-19-7; Alphagan (TN); Brimonidine tartrate (JAN/USAN); D02076
brimonidina; brimonidine; brimonidinum
Brimonidine tartrate;Bromoxidine
Brimonidine; CPD000058355; SAM002548958
INN); Brimonidine Tartrate (FDA
| 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) | 1.17 | 3.74 | -13.23 | 2 | 5 | 0 | 62 | 292.14 | 1 | ↓ |
| Mid Mid (pH 6-8) | 1.86 | 4.31 | -33.95 | 3 | 5 | 1 | 64 | 293.148 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 1.54e-01 g/l | DrugBank-approved |
| MP | 235 - 236 °C | Fluorochem |
| MP | 258 - 260 | Enamine Building Blocks |
| MP | 258...260 | Enamine Building Blocks |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 95% | Fluorochem |
| Target | Adrenergic Receptor | Selleck Chemicals |
| Therapy | alpha2 Adrenoceptor agonist | SMDC Iconix |
| Patent Database Links | EP1611877; EP1642581; EP1800679; US2004029771; US2005227969; US2005239863; US2006020000; US2006148805; US2006154897; US2006167081; US2006258726; US2006270721; US2007203144; US2007207222; US2007238732; US2007249581; US2007249602; US2007249731; US2008287489 | ChEBI |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Enamine; NCC_SUPPLIER_STRUCTURE_ID : 140625281 | NIH Clinical Collection via PubChem |
| Target | Others | Selleck Chemicals |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Enamine; SUPPLIER_STRUCTURE_ID: 140625281 | NIH Clinical Collection via PubChem |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ADA1A-1-E | Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 1900 | 0.47 | Binding ≤ 10μM |
| ADA1B-4-E | Alpha-1b Adrenergic Receptor (cluster #4 Of 4), Eukaryotic | Eukaryotes | 1900 | 0.47 | Binding ≤ 10μM |
| ADA1D-1-E | Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 1900 | 0.47 | Binding ≤ 10μM |
| ADA2A-1-E | Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 30 | 0.62 | Binding ≤ 10μM |
| ADA2B-1-E | Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 52 | 0.60 | Binding ≤ 10μM |
| ADA2C-1-E | Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 30 | 0.62 | Binding ≤ 10μM |
| ADA2A-1-E | Alpha-2a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 4 | 0.69 | Functional ≤ 10μM |
| ADA2B-1-E | Alpha-2b Adrenergic Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 55 | 0.60 | Functional ≤ 10μM |
| ADA2C-1-E | Alpha-2c Adrenergic Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 3 | 0.70 | Functional ≤ 10μM |
| Z104304-2-O | Adrenergic Receptor Alpha-1 (cluster #2 Of 3), Other | Other | 740 | 0.50 | Binding ≤ 10μM |
| Z50425-7-O | Plasmodium Falciparum (cluster #7 Of 22), Other | Other | 7943 | 0.42 | Functional ≤ 10μM |
| Z50592-1-O | Oryctolagus Cuniculus (cluster #1 Of 8), Other | Other | 1 | 0.74 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z104304 | Z104304 | Adrenergic Receptor Alpha-1 | 740 | 0.50 | Binding ≤ 1μM |
| ADA2A_HUMAN | P08913 | Alpha-2a Adrenergic Receptor, Human | 1 | 0.74 | Binding ≤ 1μM |
| ADA2A_RAT | P22909 | Alpha-2a Adrenergic Receptor, Rat | 3.6 | 0.70 | Binding ≤ 1μM |
| ADA2B_RAT | P19328 | Alpha-2b Adrenergic Receptor, Rat | 3.6 | 0.70 | Binding ≤ 1μM |
| ADA2B_HUMAN | P18089 | Alpha-2b Adrenergic Receptor, Human | 1 | 0.74 | Binding ≤ 1μM |
| ADA2C_HUMAN | P18825 | Alpha-2c Adrenergic Receptor, Human | 1 | 0.74 | Binding ≤ 1μM |
| ADA2C_RAT | P22086 | Alpha-2c Adrenergic Receptor, Rat | 3.6 | 0.70 | Binding ≤ 1μM |
| Z104304 | Z104304 | Adrenergic Receptor Alpha-1 | 2400 | 0.46 | Binding ≤ 10μM |
| ADA1A_HUMAN | P35348 | Alpha-1a Adrenergic Receptor, Human | 1800 | 0.47 | Binding ≤ 10μM |
| ADA1B_HUMAN | P35368 | Alpha-1b Adrenergic Receptor, Human | 1800 | 0.47 | Binding ≤ 10μM |
| ADA1D_HUMAN | P25100 | Alpha-1d Adrenergic Receptor, Human | 1800 | 0.47 | Binding ≤ 10μM |
| ADA2A_HUMAN | P08913 | Alpha-2a Adrenergic Receptor, Human | 1 | 0.74 | Binding ≤ 10μM |
| ADA2A_RAT | P22909 | Alpha-2a Adrenergic Receptor, Rat | 3.6 | 0.70 | Binding ≤ 10μM |
| ADA2B_HUMAN | P18089 | Alpha-2b Adrenergic Receptor, Human | 1 | 0.74 | Binding ≤ 10μM |
| ADA2B_RAT | P19328 | Alpha-2b Adrenergic Receptor, Rat | 3.6 | 0.70 | Binding ≤ 10μM |
| ADA2C_HUMAN | P18825 | Alpha-2c Adrenergic Receptor, Human | 1 | 0.74 | Binding ≤ 10μM |
| ADA2C_RAT | P22086 | Alpha-2c Adrenergic Receptor, Rat | 3.6 | 0.70 | Binding ≤ 10μM |
| ADA2A_HUMAN | P08913 | Alpha-2a Adrenergic Receptor, Human | 4.1 | 0.69 | Functional ≤ 10μM |
| ADA2B_RAT | P19328 | Alpha-2b Adrenergic Receptor, Rat | 55 | 0.60 | Functional ≤ 10μM |
| ADA2C_HUMAN | P18825 | Alpha-2c Adrenergic Receptor, Human | 3.4 | 0.70 | Functional ≤ 10μM |
| Z50592 | Z50592 | Oryctolagus Cuniculus | 1 | 0.74 | Functional ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 10000 | 0.41 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Adrenaline signalling through Alpha-2 adrenergic receptor | |
| Adrenaline,noradrenaline inhibits insulin secretion | |
| Adrenoceptors | |
| G alpha (12/13) signalling events | |
| G alpha (i) signalling events | |
| G alpha (q) signalling events | |
| G alpha (z) signalling events |
No pre-computed analogs available. Try a structural similarity search.