| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5087602
Max Phase: Preclinical
Molecular Formula: C15H17BrN2O2S
Molecular Weight: 369.28
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)C1(CNCc2ccc(Br)c3cccnc23)CC1
Standard InChI: InChI=1S/C15H17BrN2O2S/c1-21(19,20)15(6-7-15)10-17-9-11-4-5-13(16)12-3-2-8-18-14(11)12/h2-5,8,17H,6-7,9-10H2,1H3
Standard InChI Key: ZCUCFZYHBWLLTG-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: 369.28 | Molecular Weight (Monoisotopic): 368.0194 | AlogP: 2.66 | #Rotatable Bonds: 5 |
| Polar Surface Area: 59.06 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.10 | CX LogP: 1.83 | CX LogD: 1.06 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.88 | Np Likeness Score: -0.90 |
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):