| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5181731
Max Phase: Preclinical
Molecular Formula: C22H33N3O2
Molecular Weight: 371.53
Associated Items:
Representations
Canonical SMILES: COc1ccccc1N1CCN(CCNC(=O)C2CC3CCC2CC3)CC1
Standard InChI: InChI=1S/C22H33N3O2/c1-27-21-5-3-2-4-20(21)25-14-12-24(13-15-25)11-10-23-22(26)19-16-17-6-8-18(19)9-7-17/h2-5,17-19H,6-16H2,1H3,(H,23,26)
Standard InChI Key: LJRHXEMIZSJREY-UHFFFAOYSA-N
Associated Targets(non-human)
Serotonin 1a (5-HT1a) receptor 8655 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 371.53 | Molecular Weight (Monoisotopic): 371.2573 | AlogP: 2.76 | #Rotatable Bonds: 6 |
| Polar Surface Area: 44.81 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.74 | CX LogP: 3.02 | CX LogD: 2.93 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.84 | Np Likeness Score: -1.14 |
References
| 1. Fu H, Rong J, Chen Z, Zhou J, Collier T, Liang SH.. (2022) Positron Emission Tomography (PET) Imaging Tracers for Serotonin Receptors., 65 (16.0): [PMID:35939391] [10.1021/acs.jmedchem.2c00633] |
Source
Source(1):