| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1202247
Max Phase: Preclinical
Molecular Formula: C20H26BrNO
Molecular Weight: 295.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Br.CCCN(Cc1ccccc1)C1CCc2cccc(O)c2C1
Standard InChI: InChI=1S/C20H25NO.BrH/c1-2-13-21(15-16-7-4-3-5-8-16)18-12-11-17-9-6-10-20(22)19(17)14-18;/h3-10,18,22H,2,11-15H2,1H3;1H
Standard InChI Key: DTTWCPAYCZKKKA-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 |
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Properties
| Molecular Weight: 295.43 | Molecular Weight (Monoisotopic): 295.1936 | AlogP: 4.16 | #Rotatable Bonds: 5 |
| 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: 10.56 | CX Basic pKa: 9.69 | CX LogP: 4.55 | CX LogD: 2.55 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.89 | Np Likeness Score: -0.61 |
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):