| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5093295
Max Phase: Preclinical
Molecular Formula: C18H19ClN4
Molecular Weight: 326.83
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Clc1ccc(CNC[C@H]2CCn3ccnc3C2)c2ncccc12
Standard InChI: InChI=1S/C18H19ClN4/c19-16-4-3-14(18-15(16)2-1-6-22-18)12-20-11-13-5-8-23-9-7-21-17(23)10-13/h1-4,6-7,9,13,20H,5,8,10-12H2/t13-/m0/s1
Standard InChI Key: FHGRIXIUNQVDDZ-ZDUSSCGKSA-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: 326.83 | Molecular Weight (Monoisotopic): 326.1298 | AlogP: 3.44 | #Rotatable Bonds: 4 |
| Polar Surface Area: 42.74 | 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: 9.79 | CX LogP: 2.61 | CX LogD: 0.20 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.80 | Np Likeness Score: -1.08 |
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):