| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1202248
Max Phase: Preclinical
Molecular Formula: C15H22BrNO
Molecular Weight: 231.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Br.Oc1cccc2c1CC(N1CCCCC1)CC2
Standard InChI: InChI=1S/C15H21NO.BrH/c17-15-6-4-5-12-7-8-13(11-14(12)15)16-9-2-1-3-10-16;/h4-6,13,17H,1-3,7-11H2;1H
Standard InChI Key: MMSFIXKHNZCTAX-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: 231.34 | Molecular Weight (Monoisotopic): 231.1623 | AlogP: 2.74 | #Rotatable Bonds: 1 |
| 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: 10.44 | CX Basic pKa: 9.21 | CX LogP: 2.97 | CX LogD: 1.35 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.80 | Np Likeness Score: 0.19 |
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):