| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| December 15th, 2005 | 15 | Yes |
Popular Name: Medetomidine HCl Medetomidine HCl
Find On: PubMed — Wikipedia — Google
CAS Numbers: 106807-72-1 , 113775-47-6 , 145108-58-3 , 86347-14-0 , 86347-15-1 , [145108-58-3] , [86347-14-0]
(+)-4-((S)-alpha,2,3-trimethylbenzyl)imidazole; Dexmedetomidine; MPV 1440
(+-)-4-(alpha,2,3-trimethylbenzyl)imidazole
(S)-5-(1-(2,3-Dimethylphenyl)ethyl)-1H-imidazole hydrochloride
113775-47-6; C07450; Dexmedetomidine
145108-58-3; D01205; Dexmedetomidine hydrochloride (JAN/USAN); Precedex (TN)
1H-Imidazole, 5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-, hydrochloride (1:1)
4-( imidazolemonohydrochloride
4-((S)-alpha,2,3-Trimethylbenzyl)imidazole monohydrochloride
4-(1-(2,3-Dimethylphenyl)ethyl)-1H-imidazole
4-(1-(2,3-Dimethylphenyl)ethyl)-1H-imidazole hydrochloride
4-[1-(2,3-Dimethylphenyl)ethyl]-1H-imidazole hydrochloride
86347-14-0; D08165; Domitor [veterinary]; Medetomidine (INN)
86347-15-1; D04883; Medetomidine hydrochloride (USAN)
dexmedetomidina; dexmedetomidine; dexmedetomidinum
INN); Medetomidine Hydrochloride (USAN)
Medetomidina [Spanish];Medetomidine;Medetomidinum [Latin]
medetomidina; medetomidine; medetomidinum
USAN); Dexmedetomidine HCl (FDA
USAN); Dexmedetomidine Hydrochloride (FDA); Dexmedetomidine Hydrobromide (USAN)
| 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) | 2.91 | 8.21 | -34.47 | 2 | 2 | 1 | 30 | 201.293 | 2 | ↓ |
| Mid Mid (pH 6-8) | 2.91 | 7.73 | -7.43 | 1 | 2 | 0 | 29 | 200.285 | 2 | ↓ |
| Mid Mid (pH 6-8) | 2.91 | 7.87 | -7.67 | 1 | 2 | 0 | 29 | 200.285 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 1.74e-01 g/l | DrugBank-approved |
| ALOGPS_SOLUBILITY | 1.85e-01 g/l | DrugBank-approved |
| UniProt Database Links | AA2DA_DANRE; AA2DB_DANRE; ADA2A_DANRE; ADA2C_DANRE | ChEBI |
| Target | Adrenergic Receptor | Selleck Chemicals |
| Patent Database Links | EP1790343; US2007197622; US2007203144; US2007207222; WO2007093824; WO2007103687 | ChEBI |
| Patent Database Links | EP1918282; US2007203144; WO2006096128; WO2006096129 | ChEBI |
| Indications | sedative, analgesic | KeyOrganics Bioactives |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ADA1A-2-E | Alpha-1a Adrenergic Receptor (cluster #2 Of 3), Eukaryotic | Eukaryotes | 1165 | 0.55 | Binding ≤ 10μM |
| ADA1B-1-E | Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 1165 | 0.55 | Binding ≤ 10μM |
| ADA1D-2-E | Alpha-1d Adrenergic Receptor (cluster #2 Of 3), Eukaryotic | Eukaryotes | 0 | 0.00 | Binding ≤ 10μM |
| ADA1D-2-E | Alpha-1d Adrenergic Receptor (cluster #2 Of 3), Eukaryotic | Eukaryotes | 1165 | 0.55 | Binding ≤ 10μM |
| ADA2A-3-E | Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic | Eukaryotes | 5 | 0.77 | Binding ≤ 10μM |
| ADA2A-3-E | Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic | Eukaryotes | 25 | 0.71 | Binding ≤ 10μM |
| ADA2B-1-E | Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 0 | 0.00 | Binding ≤ 10μM |
| ADA2B-1-E | Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 25 | 0.71 | Binding ≤ 10μM |
| ADA2C-3-E | Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic | Eukaryotes | 0 | 0.00 | Binding ≤ 10μM |
| ADA2C-3-E | Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic | Eukaryotes | 25 | 0.71 | Binding ≤ 10μM |
| ADA2A-3-E | Alpha-2a Adrenergic Receptor (cluster #3 Of 3), Eukaryotic | Eukaryotes | 3400 | 0.51 | Functional ≤ 10μM |
| ADA2B-2-E | Alpha-2b Adrenergic Receptor (cluster #2 Of 3), Eukaryotic | Eukaryotes | 2900 | 0.52 | Functional ≤ 10μM |
| ADA2C-3-E | Alpha-2c Adrenergic Receptor (cluster #3 Of 3), Eukaryotic | Eukaryotes | 2900 | 0.52 | Functional ≤ 10μM |
| Z104304-1-O | Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other | Other | 5 | 0.77 | Binding ≤ 10μM |
| Z104304-1-O | Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other | Other | 1110 | 0.56 | Binding ≤ 10μM |
| Z104304-1-O | Adrenergic Receptor Alpha-1 (cluster #1 Of 1), Other | Other | 281 | 0.61 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z104304 | Z104304 | Adrenergic Receptor Alpha-1 | 310 | 0.61 | Binding ≤ 1μM |
| ADA1D_HUMAN | P25100 | Alpha-1d Adrenergic Receptor, Human | 0.1 | 0.93 | Binding ≤ 1μM |
| ADA2A_HUMAN | P08913 | Alpha-2a Adrenergic Receptor, Human | 1.5 | 0.82 | Binding ≤ 1μM |
| ADA2A_RAT | P22909 | Alpha-2a Adrenergic Receptor, Rat | 0.1 | 0.93 | Binding ≤ 1μM |
| ADA2B_HUMAN | P18089 | Alpha-2b Adrenergic Receptor, Human | 3 | 0.80 | Binding ≤ 1μM |
| ADA2B_RAT | P19328 | Alpha-2b Adrenergic Receptor, Rat | 0.1 | 0.93 | Binding ≤ 1μM |
| ADA2C_RAT | P22086 | Alpha-2c Adrenergic Receptor, Rat | 0.1 | 0.93 | Binding ≤ 1μM |
| ADA2C_HUMAN | P18825 | Alpha-2c Adrenergic Receptor, Human | 3 | 0.80 | Binding ≤ 1μM |
| Z104304 | Z104304 | Adrenergic Receptor Alpha-1 | 310 | 0.61 | Binding ≤ 10μM |
| ADA1A_HUMAN | P35348 | Alpha-1a Adrenergic Receptor, Human | 1165 | 0.55 | Binding ≤ 10μM |
| ADA1B_HUMAN | P35368 | Alpha-1b Adrenergic Receptor, Human | 1165 | 0.55 | Binding ≤ 10μM |
| ADA1D_HUMAN | P25100 | Alpha-1d Adrenergic Receptor, Human | 0.1 | 0.93 | Binding ≤ 10μM |
| ADA2A_HUMAN | P08913 | Alpha-2a Adrenergic Receptor, Human | 3300 | 0.51 | Binding ≤ 10μM |
| ADA2A_RAT | P22909 | Alpha-2a Adrenergic Receptor, Rat | 0.1 | 0.93 | Binding ≤ 10μM |
| ADA2B_RAT | P19328 | Alpha-2b Adrenergic Receptor, Rat | 0.1 | 0.93 | Binding ≤ 10μM |
| ADA2B_HUMAN | P18089 | Alpha-2b Adrenergic Receptor, Human | 3300 | 0.51 | Binding ≤ 10μM |
| ADA2C_RAT | P22086 | Alpha-2c Adrenergic Receptor, Rat | 0.1 | 0.93 | Binding ≤ 10μM |
| ADA2C_HUMAN | P18825 | Alpha-2c Adrenergic Receptor, Human | 3300 | 0.51 | Binding ≤ 10μM |
| Z104304 | Z104304 | Adrenergic Receptor Alpha-1 | 281 | 0.61 | Functional ≤ 10μM |
| ADA2A_HUMAN | P08913 | Alpha-2a Adrenergic Receptor, Human | 2900 | 0.52 | Functional ≤ 10μM |
| ADA2B_HUMAN | P18089 | Alpha-2b Adrenergic Receptor, Human | 2900 | 0.52 | Functional ≤ 10μM |
| ADA2C_HUMAN | P18825 | Alpha-2c Adrenergic Receptor, Human | 2900 | 0.52 | 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.