| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5219968
Max Phase: Preclinical
Molecular Formula: C23H32N2O3
Molecular Weight: 384.52
Associated Items:
Representations
Canonical SMILES: CCOCC(Oc1c(C)cccc1C)N1CCN(c2ccccc2OC)CC1
Standard InChI: InChI=1S/C23H32N2O3/c1-5-27-17-22(28-23-18(2)9-8-10-19(23)3)25-15-13-24(14-16-25)20-11-6-7-12-21(20)26-4/h6-12,22H,5,13-17H2,1-4H3
Standard InChI Key: XYELOBZSRUSVNA-UHFFFAOYSA-N
Associated Targets(Human)
Serotonin 7 (5-HT7) receptor 5576 Activities
Serotonin 1a (5-HT1a) receptor 14969 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Serotonin 6 (5-HT6) receptor 9749 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: | 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: 384.52 | Molecular Weight (Monoisotopic): 384.2413 | AlogP: 3.88 | #Rotatable Bonds: 8 |
| Polar Surface Area: 34.17 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.55 | CX LogP: 5.08 | CX LogD: 5.07 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.69 | Np Likeness Score: -0.99 |
References
| 1. Kucwaj-Brysz K, Baltrukevich H, Czarnota K, Handzlik J.. (2021) Chemical update on the potential for serotonin 5-HT6 and 5-HT7 receptor agents in the treatment of Alzheimer's disease., 49 [PMID:34311086] [10.1016/j.bmcl.2021.128275] |
Source
Source(1):