| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA128954
Max Phase: Preclinical
Molecular Formula: C19H25NO
Molecular Weight: 283.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1CC2CCC1C(N1CCCCC1)C2c1ccccc1
Standard InChI: InChI=1S/C19H25NO/c21-17-13-15-9-10-16(17)19(20-11-5-2-6-12-20)18(15)14-7-3-1-4-8-14/h1,3-4,7-8,15-16,18-19H,2,5-6,9-13H2
Standard InChI Key: TWEOXNBABJCSDU-UHFFFAOYSA-N
Associated Targets(non-human)
Serotonin 2 (5-HT2) receptor 200 Activities
Serotonin 1a (5-HT1a) receptor 193 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 283.42 | Molecular Weight (Monoisotopic): 283.1936 | AlogP: 3.62 | #Rotatable Bonds: 2 |
| Polar Surface Area: 20.31 | Molecular Species: BASE | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.74 | CX LogP: 3.68 | CX LogD: 1.36 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.83 | Np Likeness Score: 0.69 |
References
| 1. Schlecht MF, Tsarouhtsis D, Lipovac MN, Debler EA.. (1990) Synthesis and serotonin binding site studies of some conformationally restricted indolylethylamine analogues based on 2-amino-3-(3'-indolyl)bicyclo[2.2.2]octane., 33 (1): [PMID:2136918] [10.1021/jm00163a062] |
Source
Source(1):