| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5219333
Max Phase: Preclinical
Molecular Formula: C22H29ClN2O3
Molecular Weight: 404.94
Associated Items:
Representations
Canonical SMILES: CCOCC(Oc1c(C)cccc1Cl)N1CCN(c2ccccc2OC)CC1
Standard InChI: InChI=1S/C22H29ClN2O3/c1-4-27-16-21(28-22-17(2)8-7-9-18(22)23)25-14-12-24(13-15-25)19-10-5-6-11-20(19)26-3/h5-11,21H,4,12-16H2,1-3H3
Standard InChI Key: FHEDHTCLJLQVJN-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 |
|---|
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: 404.94 | Molecular Weight (Monoisotopic): 404.1867 | AlogP: 4.22 | #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: 4.79 | CX LogP: 5.17 | CX LogD: 5.17 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.66 | Np Likeness Score: -1.19 |
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):