| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 27th, 2004 | 20 | Yes |
Popular Name: SKF 83566 hydrobromide SKF 83566 hydrobromide
Find On: PubMed — Wikipedia — Google
CAS Numbers: 108179-91-5 , 108179-91-5; 99295-33-7 , [99295-33-7]
8-BROMO-2,3,4,5-TETRAHYDRO-3-METHYL-5-PHENYL-1H-3-BENZAZEPIN-7-OL HYDROBROMIDE
8-Bromo-3-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-ol
| 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) | 4.02 | 8.29 | -45.41 | 2 | 2 | 1 | 25 | 333.249 | 1 | ↓ |
| Hi High (pH 8-9.5) | 4.02 | 9.04 | -65.08 | 1 | 2 | 0 | 27 | 332.241 | 1 | ↓ |
| Hi High (pH 8-9.5) | 4.02 | 6.74 | -43.21 | 0 | 2 | -1 | 26 | 331.233 | 1 | ↓ |
| Hi High (pH 8-9.5) | 4.02 | 5.99 | -3.99 | 1 | 2 | 0 | 23 | 332.241 | 1 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Tocris Cookson Ltd.; NCC_SUPPLIER_STRUCTURE_ID : 100174; 1 hydrogen bromide | NIH Clinical Collection via PubChem |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Tocris Bioscience; SUPPLIER_STRUCTURE_ID: 100174; SALT: 1 hydrogen bromide | NIH Clinical Collection via PubChem |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DRD1-1-E | Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 0 | 0.00 | Binding ≤ 10μM |
| DRD2-2-E | Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic | Eukaryotes | 1360 | 0.41 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DRD1_HUMAN | P21728 | Dopamine D1 Receptor, Human | 0.3 | 0.67 | Binding ≤ 1μM |
| DRD1_HUMAN | P21728 | Dopamine D1 Receptor, Human | 0.3 | 0.67 | Binding ≤ 10μM |
| DRD2_HUMAN | P14416 | Dopamine D2 Receptor, Human | 1360 | 0.41 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Dopamine receptors | |
| G alpha (i) signalling events | |
| G alpha (s) signalling events |
No pre-computed analogs available. Try a structural similarity search.