| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5082151
Max Phase: Preclinical
Molecular Formula: C14H18ClN3O2S
Molecular Weight: 327.84
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)S(=O)(=O)CCNCc1ccc(Cl)c2cccnc12
Standard InChI: InChI=1S/C14H18ClN3O2S/c1-18(2)21(19,20)9-8-16-10-11-5-6-13(15)12-4-3-7-17-14(11)12/h3-7,16H,8-10H2,1-2H3
Standard InChI Key: SAQKURNMGBDGNK-UHFFFAOYSA-N
Associated Targets(Human)
Serotonin 5a (5-HT5a) receptor 1433 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 327.84 | Molecular Weight (Monoisotopic): 327.0808 | AlogP: 1.87 | #Rotatable Bonds: 6 |
| Polar Surface Area: 62.30 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.99 | CX LogP: 1.19 | CX LogD: 0.50 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.82 | Np Likeness Score: -1.71 |
References
| 1. Levit Kaplan A, Strachan RT, Braz JM, Craik V, Slocum S, Mangano T, Amabo V, O'Donnell H, Lak P, Basbaum AI, Roth BL, Shoichet BK.. (2022) Structure-Based Design of a Chemical Probe Set for the 5-HT5A Serotonin Receptor., 65 (5.0): [PMID:35195401] [10.1021/acs.jmedchem.1c02031] |
Source
Source(1):