| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 26th, 2005 | 22 | Yes |
Popular Name: Rotigotine Rotigotine
Find On: PubMed — Wikipedia — Google
CAS Numbers: 102120-99-0 , 112835-48-0 , 125572-92-1 , 125572-93-2 , 92206-54-7 , 99755-59-6 , [125572-93-2] , [92206-54-7]
(2S)-2-[propyl-[2-(2-thienyl)ethyl]amino]tetralin-5-ol
(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol
(R)-5,6,7,8-Tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-1-naphthalenol hydrochloride
(S)-6-(Propyl(2-(thiophen-2-yl)ethyl)amino)-5,6,7,8-tetrahydronaphthalen-1-ol hydrochloride
1-NAPHTHALENOL, 5,6,7,8-TETRAHYDRO-6-[PROPYL[2-(2-THIENYL)ETHYL]AMINO]-, 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) | 5.17 | 9.87 | -43.52 | 2 | 2 | 1 | 25 | 316.49 | 6 | ↓ |
| Hi High (pH 8-9.5) | 5.17 | 7.85 | -4.32 | 1 | 2 | 0 | 23 | 315.482 | 6 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 9.04e-03 g/l | DrugBank-approved |
| Target | Dopamine Receptor | Selleck Chemicals |
| Indications | Parkinsons disease, restless legs syndrome | KeyOrganics Bioactives |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DRD1-1-E | Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 500 | 0.40 | Binding ≤ 10μM |
| DRD3-1-E | Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 4 | 0.53 | Binding ≤ 10μM |
| DRD4-3-E | Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic | Eukaryotes | 55 | 0.46 | Binding ≤ 10μM |
| EPYC-1-E | Small Chondroitin/dermatan Sulfate Proteoglycan (cluster #1 Of 1), Eukaryotic | Eukaryotes | 0 | 0.00 | Binding ≤ 10μM |
| DRD2-2-E | Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic | Eukaryotes | 15 | 0.50 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DRD1_BOVIN | Q95136 | Dopamine D1 Receptor, Bovin | 500 | 0.40 | Binding ≤ 1μM |
| DRD2_HUMAN | P14416 | Dopamine D2 Receptor, Human | 0.1 | 0.64 | Binding ≤ 1μM |
| DRD2_BOVIN | P20288 | Dopamine D2 Receptor, Bovin | 15 | 0.50 | Binding ≤ 1μM |
| DRD3_HUMAN | P35462 | Dopamine D3 Receptor, Human | 3.99 | 0.53 | Binding ≤ 1μM |
| DRD4_HUMAN | P21917 | Dopamine D4 Receptor, Human | 55 | 0.46 | Binding ≤ 1μM |
| EPYC_HUMAN | Q99645 | Small Chondroitin/dermatan Sulfate Proteoglycan, Human | 0.1 | 0.64 | Binding ≤ 1μM |
| DRD1_BOVIN | Q95136 | Dopamine D1 Receptor, Bovin | 500 | 0.40 | Binding ≤ 10μM |
| DRD2_BOVIN | P20288 | Dopamine D2 Receptor, Bovin | 15 | 0.50 | Binding ≤ 10μM |
| DRD2_HUMAN | P14416 | Dopamine D2 Receptor, Human | 0.1 | 0.64 | Binding ≤ 10μM |
| DRD3_HUMAN | P35462 | Dopamine D3 Receptor, Human | 3.99 | 0.53 | Binding ≤ 10μM |
| DRD4_HUMAN | P21917 | Dopamine D4 Receptor, Human | 55 | 0.46 | Binding ≤ 10μM |
| EPYC_HUMAN | Q99645 | Small Chondroitin/dermatan Sulfate Proteoglycan, Human | 0.1 | 0.64 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Dopamine receptors | |
| G alpha (i) signalling events | |
| G alpha (s) signalling events |
