| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5093652
Max Phase: Preclinical
Molecular Formula: C21H23N5
Molecular Weight: 345.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#CC1(c2ccccc2)CCC(NCCc2nnc3ccccn23)CC1
Standard InChI: InChI=1S/C21H23N5/c22-16-21(17-6-2-1-3-7-17)12-9-18(10-13-21)23-14-11-20-25-24-19-8-4-5-15-26(19)20/h1-8,15,18,23H,9-14H2
Standard InChI Key: OVLOARCARGGYSW-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: 345.45 | Molecular Weight (Monoisotopic): 345.1953 | AlogP: 3.27 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.01 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.07 | CX LogP: 2.44 | CX LogD: -0.13 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.77 | Np Likeness Score: -1.58 |
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):