| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5094012
Max Phase: Preclinical
Molecular Formula: C18H20ClN3O
Molecular Weight: 329.83
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1C[C@H](CNCc2ccc(Cl)c3cccnc23)CN1C1CC1
Standard InChI: InChI=1S/C18H20ClN3O/c19-16-6-3-13(18-15(16)2-1-7-21-18)10-20-9-12-8-17(23)22(11-12)14-4-5-14/h1-3,6-7,12,14,20H,4-5,8-11H2/t12-/m1/s1
Standard InChI Key: RMLDETFEMQHVSC-GFCCVEGCSA-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: 329.83 | Molecular Weight (Monoisotopic): 329.1295 | AlogP: 2.99 | #Rotatable Bonds: 5 |
| Polar Surface Area: 45.23 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.57 | CX LogP: 1.89 | CX LogD: -0.25 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.92 | Np Likeness Score: -1.26 |
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):