| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5220504
Max Phase: Preclinical
Molecular Formula: C21H21ClN4O2S
Molecular Weight: 428.95
Associated Items:
Representations
Canonical SMILES: CN(C)CCn1cnc2ccc(NS(=O)(=O)c3ccc4c(Cl)cccc4c3)cc21
Standard InChI: InChI=1S/C21H21ClN4O2S/c1-25(2)10-11-26-14-23-20-9-6-16(13-21(20)26)24-29(27,28)17-7-8-18-15(12-17)4-3-5-19(18)22/h3-9,12-14,24H,10-11H2,1-2H3
Standard InChI Key: PAQRGWSIIAUBAE-UHFFFAOYSA-N
Associated Targets(Human)
Serotonin 6 (5-HT6) receptor 9749 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: 428.95 | Molecular Weight (Monoisotopic): 428.1074 | AlogP: 4.21 | #Rotatable Bonds: 6 |
| Polar Surface Area: 67.23 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.62 | CX Basic pKa: 9.09 | CX LogP: 2.35 | CX LogD: 2.06 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.50 | Np Likeness Score: -2.03 |
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):