| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA339944
Max Phase: Preclinical
Molecular Formula: C21H26N2
Molecular Weight: 306.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C1=CC2CCC1C(c1c[nH]c3ccccc13)C2N1CCCCC1
Standard InChI: InChI=1S/C21H26N2/c1-4-12-23(13-5-1)21-16-10-8-15(9-11-16)20(21)18-14-22-19-7-3-2-6-17(18)19/h2-3,6-8,10,14-16,20-22H,1,4-5,9,11-13H2
Standard InChI Key: RBUWJVDSTORLDM-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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 306.45 | Molecular Weight (Monoisotopic): 306.2096 | AlogP: 4.70 | #Rotatable Bonds: 2 |
| Polar Surface Area: 19.03 | Molecular Species: BASE | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.82 | CX LogP: 4.26 | CX LogD: 1.11 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.80 | Np Likeness Score: 0.38 |
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] |
| 2. 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):