| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5218527
Max Phase: Preclinical
Molecular Formula: C18H28N2O3S
Molecular Weight: 352.50
Associated Items:
Representations
Canonical SMILES: CC1CCN(CCC2CCCN2S(=O)(=O)c2cccc(O)c2)CC1
Standard InChI: InChI=1S/C18H28N2O3S/c1-15-7-11-19(12-8-15)13-9-16-4-3-10-20(16)24(22,23)18-6-2-5-17(21)14-18/h2,5-6,14-16,21H,3-4,7-13H2,1H3
Standard InChI Key: HWKROQUZSKPIKQ-UHFFFAOYSA-N
Associated Targets(Human)
Serotonin 7 (5-HT7) receptor 5576 Activities
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: 352.50 | Molecular Weight (Monoisotopic): 352.1821 | AlogP: 2.67 | #Rotatable Bonds: 5 |
| Polar Surface Area: 60.85 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.21 | CX Basic pKa: 8.95 | CX LogP: 1.52 | CX LogD: 1.00 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.88 | Np Likeness Score: -1.31 |
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):