| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1204120
Max Phase: Preclinical
Molecular Formula: C17H28BrNO
Molecular Weight: 261.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Br.CCCCN(CCC)C1CCc2cccc(O)c2C1
Standard InChI: InChI=1S/C17H27NO.BrH/c1-3-5-12-18(11-4-2)15-10-9-14-7-6-8-17(19)16(14)13-15;/h6-8,15,19H,3-5,9-13H2,1-2H3;1H
Standard InChI Key: RIXXAMWXXPLCHE-UHFFFAOYSA-N
Associated Targets(non-human)
Serotonin (5-HT) receptor 353 Activities
Dopamine receptor 1304 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 261.41 | Molecular Weight (Monoisotopic): 261.2093 | AlogP: 3.76 | #Rotatable Bonds: 6 |
| Polar Surface Area: 23.47 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.83 | CX Basic pKa: 10.73 | CX LogP: 3.97 | CX LogD: 1.89 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.84 | Np Likeness Score: -0.46 |
References
| 1. Arvidsson LE, Hacksell U, Johansson AM, Nilsson JL, Lindberg P, Sanchez D, Wikström H, Svensson K, Hjorth S, Carlsson A.. (1984) 8-Hydroxy-2-(alkylamino)tetralins and related compounds as central 5-hydroxytryptamine receptor agonists., 27 (1): [PMID:6418888] [10.1021/jm00367a009] |
Source
Source(1):