| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5196950
Max Phase: Preclinical
Molecular Formula: C24H32FN3O3S
Molecular Weight: 461.60
Associated Items:
Representations
Canonical SMILES: COc1ccccc1N1CCN(CCC[C@H]2CCCN2S(=O)(=O)c2ccccc2F)CC1
Standard InChI: InChI=1S/C24H32FN3O3S/c1-31-23-12-4-3-11-22(23)27-18-16-26(17-19-27)14-6-8-20-9-7-15-28(20)32(29,30)24-13-5-2-10-21(24)25/h2-5,10-13,20H,6-9,14-19H2,1H3/t20-/m0/s1
Standard InChI Key: FQECOCALHCNFGT-FQEVSTJZSA-N
Associated Targets(Human)
Serotonin 7 (5-HT7) receptor 5576 Activities
Serotonin 1a (5-HT1a) receptor 14969 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 461.60 | Molecular Weight (Monoisotopic): 461.2148 | AlogP: 3.59 | #Rotatable Bonds: 8 |
| Polar Surface Area: 53.09 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.45 | CX LogP: 3.81 | CX LogD: 3.49 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.60 | Np Likeness Score: -1.64 |
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):