| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5079273
Max Phase: Preclinical
Molecular Formula: C17H16ClN3
Molecular Weight: 297.79
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Clc1ccc(CNCCc2cccnc2)c2ncccc12
Standard InChI: InChI=1S/C17H16ClN3/c18-16-6-5-14(17-15(16)4-2-9-21-17)12-20-10-7-13-3-1-8-19-11-13/h1-6,8-9,11,20H,7,10,12H2
Standard InChI Key: DTHKRTLCEIKEDM-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: 297.79 | Molecular Weight (Monoisotopic): 297.1033 | AlogP: 3.62 | #Rotatable Bonds: 5 |
| Polar Surface Area: 37.81 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.41 | CX LogP: 3.09 | CX LogD: 1.10 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.73 | Np Likeness Score: -1.29 |
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):