| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5208064
Max Phase: Preclinical
Molecular Formula: C20H24N2S2
Molecular Weight: 356.56
Associated Items:
Representations
Canonical SMILES: CSc1ccc2c(c1)CC(N1CCN(C)CC1)c1ccccc1S2
Standard InChI: InChI=1S/C20H24N2S2/c1-21-9-11-22(12-10-21)18-14-15-13-16(23-2)7-8-19(15)24-20-6-4-3-5-17(18)20/h3-8,13,18H,9-12,14H2,1-2H3
Standard InChI Key: OKRSWVRGKPFTBH-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: 356.56 | Molecular Weight (Monoisotopic): 356.1381 | AlogP: 4.40 | #Rotatable Bonds: 2 |
| Polar Surface Area: 6.48 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.79 | CX LogP: 4.68 | CX LogD: 4.14 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.74 | Np Likeness Score: -0.78 |
References
| 1. Zagórska A, Bucki A, Partyka A, Jastrzębska-Więsek M, Siwek A, Głuch-Lutwin M, Mordyl B, Jaromin A, Walczak M, Wesołowska A, Kołaczkowski M.. (2022) Design, synthesis, and behavioral evaluation of dual-acting compounds as phosphodiesterase type 10A (PDE10A) inhibitors and serotonin ligands targeting neuropsychiatric symptoms in dementia., 233 [PMID:35248836] [10.1016/j.ejmech.2022.114218] |
Source
Source(1):