| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5075486
Max Phase: Preclinical
Molecular Formula: C16H19ClN2O2S
Molecular Weight: 338.86
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=S1(=O)CCC[C@@H](CNCc2ccc(Cl)c3cccnc23)C1
Standard InChI: InChI=1S/C16H19ClN2O2S/c17-15-6-5-13(16-14(15)4-1-7-19-16)10-18-9-12-3-2-8-22(20,21)11-12/h1,4-7,12,18H,2-3,8-11H2/t12-/m0/s1
Standard InChI Key: LQZXXYKMNWJALJ-LBPRGKRZSA-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: 338.86 | Molecular Weight (Monoisotopic): 338.0856 | AlogP: 2.80 | #Rotatable Bonds: 4 |
| Polar Surface Area: 59.06 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.77 | CX LogP: 1.64 | CX LogD: 0.25 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.93 | Np Likeness Score: -1.59 |
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):