| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 30th, 2005 | 20 | No |
Popular Name: apomorphine hydrochloride apomorphine hydrochloride
Find On: PubMed — Wikipedia — Google
CAS Numbers: 314-19-2 , 41372-20-7 , 41372-20-7, 314-19-2 [anh , 41372-20-7, 314-19-2 [anhydrous], 58-00-4 [apomorphine]
(6aS)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol
4H-dibenzo[de,g]quinoline-10,11-diol, 5,6,6a,7-tetrahydro-6-methyl-, hydrochloride
6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol hydrochloride
| 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) | 2.89 | 5.69 | -44.34 | 3 | 3 | 1 | 45 | 268.336 | 0 | ↓ |
| Mid Mid (pH 6-8) | 2.89 | 3.34 | -8.08 | 2 | 3 | 0 | 44 | 267.328 | 0 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Therapy | emetic | SMDC MicroSource |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DRD1-1-E | Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 3620 | 0.38 | Binding ≤ 10μM |
| KCNH2-1-E | HERG (cluster #1 Of 5), Eukaryotic | Eukaryotes | 2399 | 0.39 | Binding ≤ 10μM |
| DRD1-1-E | Dopamine D1 Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 47 | 0.51 | Functional ≤ 10μM |
| DRD2-1-E | Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 47 | 0.51 | Functional ≤ 10μM |
| DRD2-2-E | Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic | Eukaryotes | 680 | 0.43 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DRD2_RAT | P61169 | Dopamine D2 Receptor, Rat | 58.3 | 0.51 | Binding ≤ 1μM |
| DRD1_RAT | P18901 | Dopamine D1 Receptor, Rat | 2980 | 0.39 | Binding ≤ 10μM |
| DRD2_RAT | P61169 | Dopamine D2 Receptor, Rat | 58.3 | 0.51 | Binding ≤ 10μM |
| KCNH2_HUMAN | Q12809 | HERG, Human | 2398.83292 | 0.39 | Binding ≤ 10μM |
| DRD1_BOVIN | Q95136 | Dopamine D1 Receptor, Bovin | 47.4 | 0.51 | Functional ≤ 10μM |
| DRD2_BOVIN | P20288 | Dopamine D2 Receptor, Bovin | 47.4 | 0.51 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Dopamine receptors | |
| G alpha (i) signalling events | |
| G alpha (s) signalling events | |
| Voltage gated Potassium channels |
